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Understanding phonon behavior in semiconductors from a topological physics perspective offers opportunities to uncover extraordinary phenomena related to phonon transport and electron–phonon interactions. While various types of topological phonons have been reported in different crystalline solids, their microscopic origins remain quantitatively unexplored. In this study, analytical interatomic force constant (IFC) models are employed for wurtzite GaN and AlN to establish relationships between phonon topology and real-space IFCs. The results demonstrate that variations in the strength and nonlocality of IFCs can induce phonon phase transitions in GaN and AlN through band reversal, leading to the emergence of new Weyl phonons at the boundaries and within the Brillouin zones. Among the observed Weyl points, some remain identical in both materials under simple IFC modeling, while others exhibit variability depending on the specific case. Compared to the strength of the IFCs, nonlocal interactions have a significantly larger impact on inducing topological phonon phase transitions, particularly in scenarios modeled by the IFC model and the SW potential. The greater number of the third nearest neighbor atoms in wurtzite AlN provides more room for variations in the topological phonon phase than in GaN, resulting in more substantial changes in AlN. [ABSTRACT FROM AUTHOR]

To investigate the transport properties in random alloys, it is important to model the alloy disorder using supercells. Although computationally expensive, the local disorder in the system is accurately captured as translational symmetry that is imposed on the system over larger length scales. Additionally, in supercells, the error introduced by self-image interaction between the impurities is reduced. In this work, we have investigated the Effective Phonon Dispersion (EPD) and transport properties, from first principle calculations using supercells in Al x Ga 1 − x N alloy systems. Using an in-house developed code for phonon-band unfolding, the EPD of AlGaN is obtained and the individual phonon modes are identified with good agreement with experimental values. Moreover, we report an in-house developed method to calculate low-field transport properties directly from supercells without phonon band unfolding. First, to validate our methods, we have solved the Boltzmann transport equation using Rode's method to compare the phonon limited mobility in the 4 atom GaN primitive cell and 12 atom GaN supercell. Using the same technique, we have investigated the low field transport in random Al x Ga 1 − x N alloy systems. The quadrupole interaction is included for transport properties of GaN and AlN to accurately capture the physics in these materials. Our calculations show that along with alloy scattering, electron–phonon scattering may also play an important role at room temperature and high-temperature device operation. This technique opens up the path for calculating phonon-limited transport properties in random alloy systems. [ABSTRACT FROM AUTHOR]

Blocking phonon transport via localized resonance is a crucial method for controlling heat transfer and enhancing thermoelectric performance in nanostructures. However, the effects of disorder and asymmetrically distributed side branches on thermal transport and local resonant hybridization in two-dimensional materials remain insufficiently understood. In this work, we investigate the influence of symmetric and asymmetric disordered side branches on phonon transport in branching graphene superlattices. Our results demonstrate that aperiodic superlattices (ap-SL) can reduce thermal conductivity by up to 21% compared to periodic superlattices. The reduction in thermal conductivity in ap-SL is primarily due to phonon Anderson localization caused by disordered side branches. Interestingly, the localization lengths of symmetric and asymmetric ap-SLs are comparable, resulting in similar thermal conductivity in both cases. This finding suggests that the randomness in the upper and lower branches of asymmetric graphene superlattices does not significantly affect phonon transmission. Consequently, our work indicates that differences in symmetry between the upper and lower edge branches of graphene nanoribbons can be disregarded during experimental preparation without influencing their thermal conductivity. [ABSTRACT FROM AUTHOR]

Refractory high-entropy alloys (RHEAs) have attracted increasing interest due to their excellent mechanical properties under extreme conditions. However, the lattice thermal conductivity is still not well studied. In this paper, we calculate the lattice thermal conductivity of the NbMoTaW RHEA using the equilibrium molecular dynamics method with a machine learning-based interatomic potential. We find that with increasing Mo concentration, the lattice thermal conductivity increased from 1.72 to 2.16 W/mK, an increase of 25.6%. The underlying mechanism is explained by the phonon density of states and phonon mode participation. Increasing the Mo concentration can induce a blueshift in both the low-frequency and high-frequency phonons. Moreover, we find that at the frequency corresponding to the phonon density of states peak, the NbMo1.5TaW RHEA has the largest mode participation rate, which is the main reason for the anomalous lattice thermal conductivity. In addition, we investigate the effect of temperature on the lattice thermal conductivity and the results show that anharmonicity has a dominant effect. Finally, the effect of compressive strain on the lattice thermal conductivity is explored. Our work discloses that the phonon density of states associated with phonon mode participation plays critical roles in the thermal conductivity of the RHEA, rather than the previously recognized conformational entropy. This contributes to the understanding of the thermal behavior of RHEA and provides an effective route to tune its thermal conductivity. [ABSTRACT FROM AUTHOR]

Low-temperature PL analysis reveals an intriguing temperature-dependent emission pattern in WSe2: excitonic dominance above the 150 K Debye temperature, a balance between excitonic and trionic emissions at 150 K, and trionic dominance below this threshold. At lower temperatures, both excitons and trions display linearly polarized emissions, with polarization increasing from 0% at 300 K to 23% (excitons) and 7% (trions) at 150 K, and 12% for trions at 90 K. Moreover, the synthesized monolayer of WSe2 exhibits high thermal conductivity (246 W m−1 K−1 for A 1 g and 185 W m−1 K−1 for E 2 g 1 modes). This property is attributed to Se vacancies and defects at triangle edges, which redirect phonons, reducing scattering and enabling efficient heat transport along boundaries. The unveiling of these novel insights within the synthesized 2D WSe2 material holds significant promise for its potential applications in nano-optoelectronics. Its demonstrated efficiency in dissipating heat, coupled with improved thermal stability, suggests the possibility of employing it in future devices. This could facilitate compact designs and the miniaturization of advanced technological tools, showcasing the material's potential for practical implementation. [ABSTRACT FROM AUTHOR]

The quantum thermal transport of elastic excitations through a two-dimensional elastic waveguide between two thermal reservoirs is studied. We solve the classical Kirchhoff–Love equation for rectangular plates and explore the dispersion relation for both the symmetric and antisymmetric solutions. Then, we study the phonon transport of these modes within the second quantization framework by analyzing the mean quadratic displacement, from which the energy density current, the temperature field, and conductance are determined. We identify the relevant modes contributing to thermal transport and explore the average temperature difference to reach the high-temperature limit. We expect our results to pave the way for understanding phonon-mediated thermal transport in two-dimensional mesoscopic quantum devices. [ABSTRACT FROM AUTHOR]

In this work, we explore the physics and evaluate the merits of strain engineering in two-dimensional van der Waals semiconductor-based FETs (field-effect-transistors) using DFT (density functional theory) to determine the modulation of the channel material properties under strain, and subsequently, their effect on carrier transport properties, i.e., scattering rates, mobility, and then finally simulate and analyze dissipative current transport with a non-equilibrium Green's function–Poisson's equation self-consistent solver. The scattering model includes the effects of charged impurities, intrinsic phonons, and remote phonons as well as the screening effect due to charged carriers. Impact of strain engineering on contact resistance is also incorporated into the transport simulations to determine the potential performance enhancements using strain in practical devices. Based on the comprehensive simulation results, we identify the materials and strain configuration that provide the best improvement in performance. We demonstrate an ON-current gain of 43.3% in a biaxially compressively strained monolayer MoSe2 device achieved through unique valley-crossing. Furthermore, implications of strain engineering for emerging energy-efficient devices based on band-to-band tunneling and spintronics are evaluated to explore uncharted frontiers in beyond-CMOS electron devices. [ABSTRACT FROM AUTHOR]

An accurate and efficient heat bath method plays a key role in atomic simulations of the thermal and mechanical properties of single-crystal silicon. Here, focusing on the single-crystal silicon (111) layer, which is a crucial lattice structure commonly employed as a substrate for chips, we propose a heat jet approach for finite temperature atomic simulations of silicon layers. First, we formulate the linearized dynamic equations for the silicon atoms and calculate the dispersion relation and lattice wave solutions. Then, an appropriate matching boundary condition is chosen for designing the two-way boundary condition, which allows incoming waves to inject into the lattice system while eliminating boundary reflections. Combining the two-way boundary condition and phonon heat source, the heat jet approach for the silicon (111) layer is proposed. Numerical tests illustrate the accuracy and effectiveness of the heat jet approach in simultaneously resolving thermal fluctuations and controlling temperature. Furthermore, we simulate the propagation of a Gaussian hump at a given temperature with the heat jet approach compared to the Nosé–Hoover heat bath. Numerical results demonstrate that the heat jet approach can well describe the movement of large structural deformations among thermal fluctuations without boundary reflections. [ABSTRACT FROM AUTHOR]

The decisive experimental evidence of enhanced heat conduction driven by surface phonon polaritons (SPhPs) has been recently demonstrated along polar nanofilms. However, a proper quantitative interpretation remains to be fully established. In this work, we provide a consistent theoretical explanation of the measured thermal conductivities of polar nanofilms, based on a coupled Boltzmann transport equation and heat diffusion equation for describing the dynamics of SPhPs and phonons, respectively. This formalism enables to separately quantify the SPhP and phonon contributions to the in-plane heat transport and shows the overestimation of the SPhP thermal conductivity predicted by previous empirical model for predominant boundary scattering. This study, thus, promotes the understanding of the observed thermal conductivity enhancement driven by SPhPs, as a novel heat conduction channel for heat dissipation applications in nanoelectronics and optoelectronics. [ABSTRACT FROM AUTHOR]

Electronic transport in inversion symmetry broken monolayer phosphorene under the influence of electron–phonon interaction is investigated. Such interaction renormalizes the band structure, leading to a significant modification of electron dynamics, which depends on the interaction strength. We find that the imaginary part of the self-energy remains minimal within a particular region of energy ℏ ω , where the quasiparticle has zero density of final states. It turns out that the emission of phonon is not allowed in that energy range. At the boundary of this region, there is a sudden increase in the imaginary part of the self-energy, where its real part exhibits singular behavior around specific energies. In addition, it is shown that dynamic optical conductivity exhibits remarkable effects in the presence of the electron–phonon interaction. In particular, it remains minimal in a particular region of energy ℏ ω , then it increases monotonically and hits the peak of the main absorption edge. Moreover, we find that the dynamic optical conductivity changes significantly with the change in electron–phonon interaction strength, temperature, phonon energy, chemical potential, and bandgap in the energy spectrum of the system. Both the real and imaginary parts of the self-energy acquire energy dependence that reflects phonon structure and leads to a shift in the conductivity peak of the longitudinal optical conductivity. [ABSTRACT FROM AUTHOR]

Solid-state thermomagnetic modules operating based on the Nernst–Ettingshausen effects are an alternative to conventional solid-state thermoelectric modules. These modules are appropriate for low-temperature applications where the thermoelectric modules are not efficient. Here, we briefly discuss the application, performance, similarities, and differences of thermoelectric and thermomagnetic materials and modules. We review thermomagnetic module design, Nernst coefficient measurement techniques, and theoretical advances, emphasizing the Nernst effect and factors influencing its response in semimetals such as carrier compensation, Fermi surface, mobility, phonon drag, and Berry curvature. The main objective is to summarize the materials design criteria to achieve high thermomagnetic performance to accelerate thermomagnetic materials discovery. [ABSTRACT FROM AUTHOR]

The in-plane thermal conductivity of hexagonal boron nitride (h-BN) with varying thicknesses is a key property that affects the performance of various applications from electronics to optoelectronics. However, the transition of the thermal conductivity from two-dimensional (2D) to three-dimensional (3D) h-BN remains elusive. To answer this question, we have developed a machine learning interatomic potential within the neuroevolution potential (NEP) framework for h-BN, achieving a high accuracy akin to ab initio calculations in predicting its thermal conductivity and phonon transport from monolayer to multilayers and bulk. Utilizing molecular dynamics simulations based on the NEP, we predict the thermal conductivity of h-BN with a thickness up to ∼100 nm, demonstrating that its thermal conductivity quickly decreases from the monolayer and saturates to the bulk value above four layers. The saturation of its thermal conductivity is attributed to the little change in phonon group velocity and lifetime as the thickness increases beyond four layers. In particular, the weak thickness dependence of phonon lifetime in h-BN with a nanoscale thickness results from its extremely high phonon focusing along the in-plane direction. This research bridges the knowledge gap of phonon transport between 2D and 3D h-BN and will benefit the thermal design and performance optimization of relevant applications. [ABSTRACT FROM AUTHOR]

High-frequency coherent acoustic phonons hold immense value in characterizing the coupling between magnetic, lattice, and electronic properties, offering nanometer-scale spatial resolution within the ultrafast timescale. However, efficiently propagating intense sub-THz coherent acoustic phonons across diverse materials remains a formidable challenge. Here, we demonstrate that using vanadium dioxide (VO2) as a transducer can induce enhanced coherent acoustic pulses that propagate efficiently (∼90%) into TiO2 due to excellent acoustic impedance matching and minor lattice interface mismatch compared with traditional metals such as Pt, Au, and Cu. Employing time-resolved pump–probe reflectivity spectroscopy, we observe pronounced coherent phonon oscillations reaching up to 0.164 THz from the longitudinal acoustic mode along the c axis in VO2/TiO2. Furthermore, the temperature and pump fluence dependence of the coherent phonon oscillation signals suggest that the metallic state of VO2 responds to these large coherent acoustic phonons. [ABSTRACT FROM AUTHOR]

Obtaining accurate lattice thermal conductivity data of LiF under extreme conditions not only provides important reference for performance evaluation, prediction, and control of materials, but also helps to alleviate the significant challenges of precise experimental measurements. The high-temperature phonon properties and lattice thermal conductivity (LTC) of solid LiF were calculated by combining on-the-fly machine learning force fields (MLFFs) with the Green–Kubo method. The introduction of MLFF successfully combines the accuracy of ab initio molecular dynamics with the scalability advantage of classical molecular dynamics. At high temperatures, there is a significant enhancement in the vibrational coupling between the acoustic and optical branches of LiF, as well as resonant effects between Li and F atoms, resulting in strong anharmonicity. Additionally, the main peak of the phonon density of states shows a noticeable redshift compared to the harmonic case. The enhanced coupling of TO and TA modes at high temperature leads to a significant increase in phonon scattering rate. By considering higher-order phonon anharmonicity, the predicted LTC is significantly reduced compared to the results obtained from considering only three-phonon interactions. Along the Hugoniot curve up to 100 GPa (2150 K), the predicted LTC agrees well with the experimental values. These findings demonstrate the crucial role of phonon anharmonicity in promoting phonon scattering. [ABSTRACT FROM AUTHOR]

We report the real-valued static and complex-valued quasi-static anisotropic permittivity parameters of rare-earth scandate orthorhombic single crystal GdScO3 (GSO), TbScO3 (TSO), and DyScO3 (DSO). Employing continuous-wave terahertz spectroscopy (0.2–1 THz), the complex permittivity was extracted using an anisotropic ambient-film-ambient model. Data obtained from multiple samples of the same oxides and different surface cuts were analyzed simultaneously. The zero-frequency limit of the modeled data indicates that at room temperature the real part of the dielectric tensor components for GSO are ɛa = 22.7, ɛb = 19.3, and ɛc = 28.1; for DSO, ɛa = 20.3, ɛb = 17.4, and ɛc = 31.1; and for TSO, ɛa = 21.6, ɛb = 18.1, and ɛc = 30.3, with a, b, and c crystallographic axes constituting the principal directions for the permittivity tensor. These results are in excellent agreement with expectations from theoretical computations and with scarcely available data from previous experimental studies. Furthermore, our results evidence a noticeable attenuation, which increases with frequency, and are very significant especially at the higher frequency end of the measurement and along the c-direction in all samples. We suggest the attenuation is most likely caused by the onset of absorption due to long-wavelength active optical phonon modes. These results are important for electronic and potential sub-terahertz applications (e.g., quarter-wave plate) benefiting from the large index contrast along different directions in these materials. [ABSTRACT FROM AUTHOR]

The discovery of advanced thermal materials with exceptional phonon properties drives technological advancements, impacting innovations from electronics to superconductors. Understanding the intricate relationship between composition, structure, and phonon thermal transport properties is crucial for speeding up such discovery. Exploring innovative materials involves navigating vast design spaces and considering chemical and structural factors on multiple scales and modalities. Artificial intelligence (AI) is transforming science and engineering and poised to transform discovery and innovation. This era offers a unique opportunity to establish a new paradigm for the discovery of advanced materials by leveraging databases, simulations, and accumulated knowledge, venturing into experimental frontiers, and incorporating cutting-edge AI technologies. In this perspective, first, the general approach of density functional theory (DFT) coupled with phonon Boltzmann transport equation (BTE) for predicting comprehensive phonon properties will be reviewed. Then, to circumvent the extremely computationally demanding DFT + BTE approach, some early studies and progress of deploying AI/machine learning (ML) models to phonon thermal transport in the context of structure–phonon property relationship prediction will be presented, and their limitations will also be discussed. Finally, a summary of current challenges and an outlook of future trends will be given. Further development of incorporating AI/ML algorithms for phonon thermal transport could range from phonon database construction to universal machine learning potential training, to inverse design of materials with target phonon properties and to extend ML models beyond traditional phonons. [ABSTRACT FROM AUTHOR]

In this research, we utilized density functional theory (DFT) computations to perform ab initio molecular dynamics simulations and static calculations on graphene, hexagonal boron nitride, and their heterostructures, subjecting them to strains, perturbations, twist angles, and defects. The gathered energy, force, and virial information informed the creation of a training set comprising 1253 structures. Employing the Neural Evolutionary Potential framework integrated into Graphics Processing Units Molecular Dynamics, we fitted a machine learning potential (MLP) that closely mirrored the DFT potential energy surface. Rigorous validation of lattice constants and phonon dispersion relations confirmed the precision and dependability of the MLP, establishing a solid foundation for subsequent thermal transport investigations. A further analysis of the impact of twist angles uncovered a significant reduction in thermal conductivity, particularly notable in heterostructures with a decline exceeding 35%. The reduction in thermal conductivity primarily stems from the twist angle-induced softening of phonon modes and the accompanying increase in phonon scattering rates, which intensifies anharmonic interactions among phonons. Our study underscores the efficacy of the MLP in delineating the thermal transport attributes of two-dimensional materials and their heterostructures, while also elucidating the micro-mechanisms behind the influence of the twist angle on thermal conductivity, offering fresh perspectives for the design of advanced thermal management materials. [ABSTRACT FROM AUTHOR]

While SnF2 is reported as an effective additive for improving the efficiency of lead-free tin-based perovskite solar cells, the mechanism is still unclear and requires further studies. Upon incorporating SnF2 into MASnI3, SnF2 reduces the intrinsic carrier density from 1018 to 1012 cm–3 and produces a longer carrier diffusion length as confirmed by the Hall measurements. The femtosecond transient absorption spectroscopy shows that SnF2 doping enhances the hot-phonon bottleneck effect of MASnI3. The slow cooling process of hot carriers may help to reduce non-radiative recombination, increase the fluorescence lifetime, and, therefore, improve the utilization rate of carriers. Finally, lead-free low bandgap perovskite MASnI3 is utilized as a light absorbing layer in solar cells, achieving high optical current and high voltage in tin-based perovskite solar cells. The final power conversion efficiency is 10.2%, while the power conversion efficiency for the control unit is 6.69%. [ABSTRACT FROM AUTHOR]

The surface optical (SO) phonon replica in photoluminescence (PL) spectroscopy of nitride nanowires (NWs) was theoretically investigated in this study. The dispersive relationships of SO phonon mode in anisotropic wurtzite (WZ) and isotropic zinc-blende (ZB) crystal structure NWs with circular and square cross sections (CSs) were derived within the framework of the dielectric continuum model. Based on the energy and momentum conservation laws, a constraint relationship between the frequency and wave-number was constructed for SO phonon-assisted excitonic PL spectra in the NW structure. By combining the dispersive and constraint relationships, the frequency and wave-number of the SO phonon replica in the PL spectra could be determined. The WZ and ZB crystal structures of nitride semiconductor were considered. The influences of surface factors including the CS shape, dielectric medium, and environment temperature on the frequency and photon wavelength of the band-edge emission of the SO phonon replica were studied in detail. Numerical results reveal that the crystal structure, surface factors, and environment temperature greatly affect the frequency and photon wavelength of the band-edge emission of the SO phonon replica. The calculated results for the photon wavelength agree well with the experimental values of the SO phonon replica in AlN NWs. The results of the dielectric effect obtained here are also supported by previous experimental and theoretical results for nitrides and other semiconductor NWs. The present theoretical scheme and numerical results can be used to analyze and design the SO phonon replica in PL spectra of nanostructures. [ABSTRACT FROM AUTHOR]

Efficient thermoelectric energy conversion at the nanoscale could power the Internet of Things and cool nanoelectronic circuits and improve the performance of quantum applications. Width-modulated nanowaveguides are suitable for these purposes because their thermoelectric efficiency can be geometrically tuned and integrated into the nanoelectronics industry processes. They are attracting increasing research interest stimulated by theoretical predictions for exceptional performance. To validate their potential, a better understanding of the effect of width modulation on thermoelectric efficiency is needed. So far, it is considered that (a) the thermoelectric efficiency increases monotonically with increasing width-mismatch due to decreasing phonon thermal conduction taking place without significantly affecting electron transport, (b) width-mismatch dominates the effect of width modulation in transport, and (c) phonons play the main role in increasing the thermoelectric efficiency. Here, we demonstrate counterevidence based on an investigation of the effect of width modulation on electrons so far overlooked. We reveal that (a) the thermoelectric efficiency varies non-monotonically with the modulation mismatch due to quantum effects on electron transport, (b) the modulation mismatch is quantified by the size-mismatch of the modulation rather than by the width-mismatch, and (c) it is electrons rather than phonons that play the main role in optimizing width modulation for maximum thermoelectric efficiency when quantum effects dominate. Our findings indicate that research should reorient from large width-mismatch toward optimal modulation-mismatch width-modulated nanostructures to enhance thermoelectric efficiency due to quantum effects. Our work provides new insight for designing nanowaveguides for efficient thermoelectric energy conversion at the nanoscale. [ABSTRACT FROM AUTHOR]

Quantum memories facilitate the storage and retrieval of quantum information for on-chip and long-distance quantum communications. Thus, they play a critical role in quantum information processing and have diverse applications ranging from aerospace to medical imaging fields. Bulk acoustic wave (BAW) phonons are attractive candidates for quantum memories because of their long lifetimes and high operating frequencies. In this study, we establish a modeling approach to design hybrid magnonic high-overtone bulk acoustic wave resonator (HBAR) structures for high-density, long-lasting quantum memories, and efficient quantum transduction devices. We illustrate the approach by investigating a hybrid magnonic system, consisting of a gadolinium iron garnet (GGG) thick film and a patterned yttrium iron garnet (YIG) thin film. The BAW phonons are excited in GGG thick film via coupling with magnons in the YIG thin film. We present theoretical and numerical analyses of the diffraction-limited BAW phonon lifetimes, modeshapes, and magnon–phonon coupling strengths in YIG/GGG planar and confocal HBAR (CHBAR) structures. We utilize Fourier beam propagation and Hankel transform eigenvalue problem methods and compare the two methods. We discuss strategies to improve the phonon lifetimes in the diffraction-limited regime, since increased lifetimes have direct implications on the storage times of quantum states for quantum memory applications. We find that ultra-high cooperativities and phonon lifetimes on the order of ∼ 10 5 and ∼ 10 milliseconds, respectively, could be achieved using a CHBAR structure with 10 μ m YIG lateral area. Additionally, high integration density of on-chip memory or transduction centers is naturally desired for high-density memory or transduction devices. The proposed CHBAR structure will offer more than 100-fold improvement of integration density relative to a recently demonstrated YIG/GGG device. Our results will have direct applicability for devices operating in the cryogenic or milliKelvin regimes. For example, our study will inform the design of HBAR devices that could couple with superconducting qubits for promising quantum information platforms. [ABSTRACT FROM AUTHOR]

Thermal phonon localization, rooted in phonon wave nature, is widely observed in disordered atomic systems. Binary superlattices, with structural diversity from abundant interfaces, allow for disorder introduction by engineering interfacial structures. In this study, two different disorder entities, namely, aperiodicity (randomized layer thicknesses) and interfacial mixing, were introduced to graphene/h-BN superlattices. Molecular dynamics simulations revealed that both disordered structures can significantly reduce the thermal conductivity, with interfacial mixing more effectively impeding thermal transport. The combined effect of these disorders further decreased thermal conductivity. The underlying mechanism involves Anderson localization of phonons, demonstrated by the exponential decay of phonon transmission and suppressed phonon participation ratio. Phase-breaking interactions at higher temperatures delocalize localized modes. This study offers valuable guidance for structurally designing materials targeting low thermal conductivity through the manipulation of phonon localization. [ABSTRACT FROM AUTHOR]

We report a first-principles study of the linear electro-optic or Pockels effect in SrxBa1-xNb2O6 (SBN). SBN is an attractive material for building electro-optic modulators in silicon photonics as it has one of the highest known Pockels coefficients and can be integrated on Si. We investigate the microscopic mechanism behind the giant Pockels effect and find that the optical phonon contribution dominates the electro-optic response. We identify the phonon modes that have a significant contribution to the Pockels response and discuss the microscopic origin of the response. In addition, we analyze the contribution of the converse piezoelectric effect to the Pockels response. We find good agreement when comparing our results to available experiment. [ABSTRACT FROM AUTHOR]

This paper investigates a systematic theoretical study of the lattice dynamical, electronic, and thermoelectric transport properties of PbTe, which is subjected to hydrostatic pressure and uniaxial stress along the [100], [110], and [111] directions, by using first-principles calculations. Our study demonstrates that stress is an effective tool for regulating thermoelectric properties in materials, and different types of stress affect these properties through distinct mechanisms. Specifically, under hydrostatic pressure and uniaxial stress along the [100] direction, PbTe exhibits similar electronic behavior but different lattice dynamical properties. Bandgap closure and reopening are observed under hydrostatic pressure and uniaxial stress along the [100] direction, whereas only the gap opposite trends are seen for uniaxial stress along the [110] and [111] directions. Under uniaxial stress along the [100] direction, phonon lifetimes decrease, leading to low thermal conductivity. In contrast, under hydrostatic pressure and uniaxial stress in the [110] and [111] directions, phonon lifetimes are enhanced due to a weakening of the anharmonic effect. Our findings provide a comprehensive understanding of the implication of different stress types on the thermoelectric properties of PbTe. [ABSTRACT FROM AUTHOR]

We present an atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons (CGNRs) via the nonequilibrium Green's function. Different from gapless zigzag graphene nanoribbons (ZGNRs), CGNRs exhibit a noticeable bandgap. Such a bandgap can be modulated by varying three structural parameters (namely, the width N, the distance between adjacent coves m, as well as the shortest offset n) of CGNRs, which can give rise to the transition from semiconducting to semi-metallic. Due to the less dispersive phonon bands and the decrease in the number of phonon channels of CGNRs, they are found to have the lower phonon thermal conductance than ZGNRs. Modulation of CGNRs can produce over tenfold improvement of the maximum of ZT compared to ZGNRs. This improvement is due to the promotion of the Seebeck coefficient together with the degradation of the phonon thermal conductance of CGNRs compared to ZGNRs. [ABSTRACT FROM AUTHOR]

Phonon diffraction and interference patterns are observed at the atomic scale, using molecular dynamics simulations in systems containing crystalline silicon and nanometric obstacles, such as voids or amorphous inclusions. The diffraction patterns due to these nano-architectured systems of the same scale as the phonon wavelengths are similar to the ones predicted by the simple Fresnel–Kirchhoff integral. The few differences between the two approaches are attributed to the nature of the interface and the anisotropy of crystalline silicon. Based on the wave description of phonons, these findings can provide insights into the interaction of phonons with nano-objects and can have applications in smart thermal energy management. [ABSTRACT FROM AUTHOR]

Nitrogen-doped graphene materials hold significant promise for diverse applications owing to their exceptional electrical properties and the tunability of thermal conductivity. Therefore, the non-equilibrium molecular dynamics simulations were used to explore the phonon transport properties of nitrogen-doped graphene nanoribbons. The findings indicate that periodic doping with a small quantity of nitrogen atoms can induce coherent phonon transport, thereby resulting in a substantial reduction in thermal conductivity. Our analysis delves into various phonon and energy transport parameters, including the phonon dispersion relation, group velocity, state density, participation rate, and spectral heat flow. Through this examination, we have elucidated the coexistence and transformation mechanisms of both coherent and incoherent phonon transport under different conditions. Furthermore, our findings revealed a notable trend: once the concentration of nitrogen atoms in the doped atomic layer reaches 37.5%, the reduction in thermal conductivity attains its maximum effectiveness. Beyond this concentration, further increases in the nitrogen atom concentration result in diminishing returns, rendering the reduction in thermal conductivity ineffective. [ABSTRACT FROM AUTHOR]

Understanding the interfacial phonon transport is essential for optimizing the thermal management of microelectronics, especially for high energy density devices. Some calculations have suggested that introducing interfacial defects or disorders will increase the interfacial thermal conductance, which helps heat dissipation, while some studies suggested otherwise. In this work, we introduced substitutional impurities in GaN by growing a ∼2-nm-thick AlxGa1−xN or InxGa1−xN alloyed interlayer at the Al/GaN interface and measured the interface thermal conductance by time-domain thermoreflectance at room temperature. Our results show that substituting Ga atoms near the interface with either lighter Al atoms or heavier In atoms at a nominal concentration of 20% or less will not necessarily change the thermal conductance of the Al/alloy interface but is detrimental to the thermal transport across the total Al/GaN interface, which provides an experimental guideline for the thermal design of GaN-based devices. [ABSTRACT FROM AUTHOR]

Using nonequilibrium molecular dynamics (NEMD) based direct method and spectral energy density (SED) method, we calculate the size-dependent thermal conductivities (TCs) of single layer graphene (SLG), AB-stacked bilayer graphene (AB-BLG), and 21.78 ° twisted BLG (tBLG) in a robust and consistent manner. Our NEMD analysis reveals discrepancies in high TC reported for graphene systems in some of the earlier studies. Similarly, some of the previous SED based studies were done with unreliable SED Φ ′ approach. We conduct size-dependent analysis of the graphene systems by the SED method for the first time and report that bulk TCs for SLG and tBLG systems are nearly the same when calculated by either the direct or the SED method. Contrary to studies that claim that phonon group velocities of AB-BLG and tBLG samples do not change, we find that although average group velocities in SLG and AB-BLG are almost the same, they are around 30% higher when compared to tBLG samples with different twist angles. On the other hand, average phonon lifetimes are almost similar for AB-BLG and 21.78 ° tBLG samples but around 43% lower than the average phonon lifetime of SLG. Together these trends suggest the reason behind the decreasing order of TCs across three systems. We also systematically study the basic phonon mode contributions to TCs and their properties and find that the high-symmetry modes contribute the most in all three systems. [ABSTRACT FROM AUTHOR]

The thermal conductivity of group IV elements—germanium, silicon, and diamond—is described in order to demonstrate various important and interesting aspects of the mechanism of phonon heat transfer in single-crystalline semiconductors and dielectrics. The measured temperature dependence of thermal conductivity κ (T) for these materials reveals different phonon scattering processes that determine thermal conductivity. In addition to the intrinsic processes of phonon–phonon scattering, scattering by isotopes, dopants, free electrons, sample surfaces, the effects of phonon focusing, irradiation with high-energy particles, and phonon hydrodynamics are discussed. [ABSTRACT FROM AUTHOR]

The dynamic interaction between phonons and dislocations in LiF has been studied using molecular dynamics simulations. The simulations have captured the strong dynamic interactions between low-frequency slow transverse acoustic phonons and dislocations that were observed in experiments. Simulation results reveal that the strong dynamic interaction is attributed to resonant interactions between dislocations and slow transverse acoustic phonons. Each dislocation segment is found to possess a set of resonant modes characterized by large-amplitude out-of-phase vibrations of atoms on both sides of the dislocation slip plane. The resonant frequencies associated with these modes exhibit a nearly linear distribution with respect to the mode order. Contrary to previous beliefs, the resonant frequencies of dislocations exhibit only a weak correlation with the dislocation length. Additionally, each dislocation exhibits a dominant resonant mode that corresponds to the strongest vibration mode in response to phonons. This dominant resonant mode is not always the first resonant mode with the lowest frequency. Its specific order depends on the dislocation length. Simulation results have also demonstrated that the resonant modes of dislocations can be influenced by the interactions from neighboring dislocations. [ABSTRACT FROM AUTHOR]

The material dependence of phonon-polariton-based in-plane thermal conductance is investigated by examining systems composed of air and several wurtzite and zinc-blende crystals. Phonon-polariton-based thermal conductance varies by over an order of magnitude (∼ 0.5 – 60 nW/K), which is similar to the variation observed in the materials corresponding to bulk thermal conductivity. Regardless of the material, phonon-polaritons exhibit similar thermal conductance to that of phonons when layers become ultrathin (∼ 10 nm), suggesting the generality of the effect at these length-scales. A figure of merit is proposed to explain the large variation of in-plane polariton thermal conductance that is composed entirely of easily predicted and measured optical phonon energies and lifetimes. Using this figure of merit, in-plane phonon-polariton thermal conductance enlarges with increases in (1) optical phonon energies, (2) splitting between transverse and longitudinal mode pairs, and (3) phonon lifetimes. [ABSTRACT FROM AUTHOR]

Lattice dynamics (LD) enables the calculation of mode-resolved transmittance of phonons passing through an interface, which is essential for understanding and controlling the thermal boundary conductance (TBC). However, the original LD method may yield unphysical transmittance over 100% due to the absence of the constraint of energy conservation. Here, we present a robust LD algorithm that utilizes linear algebra transformations and projection gradient descent iterations to ensure energy conservation. Our approach demonstrates consistency with the original LD method on the atomically smooth Si/Ge interface and exhibits robustness on rough Si/Ge interfaces. The evanescent modes and localized effects at the interface are revealed. In addition, bottom-up analysis of the phonon transmittance shows that the anisotropy in the azimuth angle can be ignored, while the dependency on the frequency and polar angle can be decoupled. The decoupled expression reproduces the TBC precisely. This work provides comprehensive insights into the mode-resolved phonon transmittance across interfaces and paves the way for further research into the mechanism of TBC and its relation to atomic structures. [ABSTRACT FROM AUTHOR]

We demonstrate a non-monotonic evolution of in-plane thermal conductivity of large-area hexagonal boron nitride films with thickness. Wrinkles and defects/impurities are present in these films. Raman spectroscopy, an optothermal non-contact technique, is employed to probe the temperature and laser power dependence property of the Raman active E2ghigh phonon mode, which, in turn, is used to estimate the rise in the temperature of the films under different laser powers. As the conventional Fourier law of heat diffusion cannot be directly employed analytically to evaluate the thermal conductivity of these films with defects and wrinkles, finite-element modeling is used instead. In the model, average heat resistance is used to incorporate an overall near-surface defect structure, and Voronoi cells with contact resistance at the cell boundaries are constructed to mimic the wrinkled domains. The effective in-plane thermal conductivity is estimated to be 87, 55, and 117 W/m K for the 2, 10, and 30 nm-thick films, respectively. We also present a quantitative estimation of the thermal resistance by defects and wrinkles individually to the heat flow. Our study reveals that the defects/impurities render a much higher resistance to heat transfer in the films than wrinkles. [ABSTRACT FROM AUTHOR]

Nonlinear magnonics studies the nonlinear interaction between magnons and other physical platforms (phonon, photon, qubit, spin texture) to generate novel magnon states for information processing. In this Tutorial, we first introduce the nonlinear interactions of magnons in pure magnetic systems and hybrid magnon–phonon and magnon–photon systems. Then, we show how these nonlinear interactions can generate exotic magnonic phenomena. In the classical regime, we will cover the parametric excitation of magnons, bistability and multistability, and magnonic frequency comb. In the quantum regime, we will discuss the single-magnon state, Schrödinger cat state, and the entanglement and quantum steering among magnons, photons, and phonons. The applications of the hybrid magnonics systems in quantum transducer and sensing will also be presented. Finally, we look at the future development direction of nonlinear magnonics. [ABSTRACT FROM AUTHOR]

The all-temperature magnon (ATM) theory [Datta and A. Panda, J. Phys. Condens. Matter 21, 336003 (2009)] has been used to analyze the temperature dependence of magnetization and internal energy components of a mono-domain ferromagnetic solid. One impact of the ATM formulation is that calculated critical exponents are in better agreement with experiments than their counterparts from mean-field and critical phenomenon theories. These exponents can vary from one ferromagnet to another of similar symmetry and dimensionality but differing in spin and can be field-dependent. The ATM finding is that exponent β depends on spin and increases as T approaches TC, whereas the exponent γ is weakly dependent on spin and the applied field but relies on crystal symmetry. The main thrust of the present work has been to derive the thermally averaged spin-center force constants in terms of the baseline related (solid) and exchange-cum-field mediated (magnetic) components and to formulate phonon frequencies and their modifications by magnon–phonon coupling. The derived expressions are suitable for correct quantum chemical evaluation. A detailed calculation on different spin configurations at varying geometries is still hardly possible and beyond the scope of the present work that emphasizes the correctness of formulas and has the significance of explaining properties. The phonon frequency shift due to lattice expansion is always negative. It is also clarified that frequency modification by the magnon–phonon interaction is negative for certain phonon branches near TC, and the ratio of frequency modification and phonon frequency is approximately proportional to the ratio of curvatures of involved energy surfaces. [ABSTRACT FROM AUTHOR]

In this work, we performed transient reflection measurements using the pump–probe protocol to investigate the influence of lattice defects induced by 380 keV argon (Ar) ions on the phonon dynamics of interlayer shearing (E 2 g 1 ) and in-plane carbon stretching (E 2 g 2 ) modes in highly oriented pyrolytic graphite (HOPG). The frequency and decay rate of E 2 g 1 - and E 2 g 2 -mode phonons were changed significantly at the fluence of 1 × 10 14 ions/cm 2. This indicated that significant structural changes in HOPG due to 380 keV Ar-ion irradiation were expressed as changes in the frequency and decay rate of phonons. In HOPG irradiated with 380 keV Ar + at the fluence of 1 × 10 14 ions/cm 2 , our measurement results indicated that compressive and tensile stresses contributed to in-plane and interlayer graphite structures, respectively. [ABSTRACT FROM AUTHOR]

Recent experimental results showed that an electron gas in an asymmetrical double barrier heterostructure can be effectively cooled down under resonant tunneling condition, thus leading to the realization of an electronic cooler. The cooling process is a multi-parameters phenomenon and it is desirable to handle this problem through a reasonably simple approach, in order to understand the role of each parameter. To this end, we present a rate equation modeling of the electron cooling. We model the resonant tunnel injection of the electrons in the well and their thermionic emission assisted by Longitudinal Optical (LO) phonons absorption and emission. The influence of several parameters on the electronic temperature is discussed. This simple model compares rather well to the predictions of non-equilibrium Green function approach and to the experiments. [ABSTRACT FROM AUTHOR]

Femtosecond laser excitation of crystal materials can produce coherent longitudinal acoustic phonons (CLAPs), which possess the capability to interact with various quasiparticles and influence their dynamics. The manipulation of CLAPs' behavior is thus of significant interest for potential applications, particularly in achieving ultrafast modulations of material properties. In this study, we present our findings on the propagation of laser-induced CLAPs at thin-film interfaces and heterojunctions using ultrafast optical reflectivity and ultrafast x-ray diffraction measurements. We observe that CLAPs can efficiently propagate from a LaMnO3 thin-film to its SrTi O 3 substrate due to the matching of their acoustic impedance, and the oscillation period increases from 54 to 105 GHz. In contrast, in ultrafast x-ray diffraction experiments, we discover that CLAPs are partially confined within an Au (111) thin film due to the mismatch of acoustic impedance with the substrates, leading to an oscillation period of 122 ps. However, interestingly, when examining L a 0.7 C a 0.175 S r 0.125 Mn O 3 / B a 0.5 S r 0.5 Ti O 3 bilayers, no oscillations are observed due to the favorable impedance matching between the layers. Our findings demonstrate that acoustic impedance can serve as an effective means to control coherent phonons in nanometer-thin films and may also play a crucial role in phonon engineering at interfaces or heterostructures. [ABSTRACT FROM AUTHOR]

Local phonon motion underneath a surface interacting with a flow may cause the flow to passively stabilize, or destabilize, as desired within the region adjacent to the subsurface motion. This mechanism has been extensively analyzed over only a spatial region on the order of the instability wavelength along the fluid–structure interface. Here, we uncover fundamental relations between the behavior of flow instabilities and the frequency response characteristics of the phononic subsurface structure admitting the elastic motion. These relations are then utilized to demonstrate the possibility of extensive spatial expansion of the control regime along the downstream direction with minimal loss of performance—potentially covering the entire surface exposed to the flow. [ABSTRACT FROM AUTHOR]

The magnetic, elastic, and dynamical properties of L10-type FePt alloy are investigated under high pressure using first-principles calculations. The critical pressure of ferromagnetism collapse is identified as 96.7 GPa, and the alloy exhibits mechanical stability over the studied pressure range up to 120 GPa. Below the critical pressure, ductility hardly changes with pressure, and the elastic anisotropy is enhanced by pressure. The ductility and elastic anisotropy of the system show a sudden decrease beyond the critical pressure. Dynamical stabilities under ambient and high pressures are verified by phonon spectra. The alloy is dynamically stable before the critical pressure of 96.7 GPa due to spontaneous magnetization. Finally, the anisotropy of phonon density of states under high pressure is evaluated in detail, and the result indicates that the degree of anisotropy is almost independent of pressure. [ABSTRACT FROM AUTHOR]

Lanthanum-doped barium stannate (La-doped BaSnO3 or LBSO) has attracted the attention of researchers and engineers because of its wide range of potential applications in electronic and optoelectronic devices. This is due to a combination of its exceptional room temperature (RT) mobility of 320 cm2 V−1 s−1 and high visible range transparency. However, epitaxial LBSO films made using strategic deposition techniques such as molecular beam epitaxy, pulsed laser deposition, and magnetron sputtering show comparatively low RT mobilities, between 24 and 183 cm2 V−1 s−1, and an accurate description of these RT mobilities is still sought. Herein, we provide the underlying scattering mechanisms related to longitudinal optical (LO) phonons, threading dislocation, and ionized donor defects to elucidate the RT mobilities in LBSO epitaxial films. It was found that the total mobility estimated using Matthiessen's rule provided strong quantitative agreement with experimental results. The large polaron mobility based on LO phonon scattering dominated the whole spectrum of electron concentrations in this system. It was an upper bound mobility, i.e., the mobility limit attained at 320 cm2 V−1 s−1. The calculated mobility associated with LO phonon and threading dislocation scatterings adequately verified the experimental results between 150 and 183 cm2 V−1 s−1. The predicted results for all three scattering types were predominant in experimental data at less than 150 cm2 V−1 s−1. These investigations deepen our understanding of mechanisms governing the charge transport scattering in epitaxial LBSO films and pave the way for the development of novel semiconductor thin films for use in electronic and optoelectronic devices. [ABSTRACT FROM AUTHOR]

As one of the most common and important defects, O vacancy has a great influence on β-Ga2O3, which has not been studied systematically with appropriate functional approximation. Herein, the effects of O vacancies on the structural, electronic, and optical properties of bulk β-Ga2O3 were systemically investigated by using the shell DFT-1/2 method. For intrinsic β-Ga2O3, the calculated bandgap is 4.77 eV, which corresponds well to the experimental value. Band structures and density of states (DOS) prove that O vacancy will introduce a deeper donor level in the bandgap. Charge density distribution demonstrates the covalent properties of the Ga–O bond and reveals the charge transfer near the O vacancy. Phonon dispersion spectra prove the dynamical instability of the O vacancy systems. The formation energy curves show that the +2 charge state is energetically favorable at low Fermi energy, while the neutral defect is the most stable one at high Fermi energy. The transition energy of ɛ(+2/0) also proves that the O vacancy acts as a deep donor. The introduction of O defects introduces extra peaks in the lower energy regions of the absorption and electron energy loss spectra, and the peak positions are in good agreement with the previous experimental results. This study gives a point of view on the effects of O vacancies on β-Ga2O3 and proves the advantages of shell DFT-1/2 calculation in ultrawide bandgap semiconductors. [ABSTRACT FROM AUTHOR]

We analyze the main physical processes in quantum cascade lasers with a spatial separation between the region of photon radiation and longitudinal optical (LO) phonon emission, which facilitates the depopulation of the lower level of the optical transition. Our objective is to identify the reasons for the reduction of population inversion at low photon energy and explore methods to enhance it. The expression for population inversion is derived from an equation for a simplified density matrix. This approach allows us to consider the coherence of tunneling between different levels and comprehend its influence on transition probabilities in a straightforward manner. We have found out that the energy uncertainty principle is the fundamental factor limiting population inversion in terahertz lasers. By optimizing the tunneling matrix element between the two regions and the LO phonon emission time, it is possible to significantly increase the population inversion. The optimal value for the matrix element is smaller than its maximum possible value, while the optimal LO phonon emission time exceeds the time achieved during LO phonon resonant emission. [ABSTRACT FROM AUTHOR]

Surface Phonon Polaritons (SPhPs) as an evanescent electromagnetic surface wave supports long propagation which readily surpasses the mean free path of classical heat carriers, e.g., phonons and electrons in solids. SPhPs have emerged as a promising candidate to dominate heat transfer in thin films. Polaritonic heat transfer has two distinct advantages: superior thermal conduction and a wide range of manipulation. Here, we study the upper limit of the thermal conductivity mediated by long-range polaritons in asymmetric surrounding media, where its surface effect overwhelms the volumetric one. The thin film structure strengthens the interactions of two surface waves at the top and bottom surfaces, and the asymmetric surrounding media makes an evanescent surface wave to further penetrate the free space with a higher refractive index, but it requires a fine tuning of asymmetric permittivity of the surrounding media to reach the upper limit of energy transmission efficiency near to the modal cut-off, where the transverse wavevector becomes zero. Both analytical and numerical simulations were introduced to investigate dispersion in asymmetric surrounding media and to model the thermal conductivity of glass thin films. Anomalously high thermal conductivity of 248 W/m-K was achieved with a 50 nm thick SiO2 film in asymmetric surrounding media, yet subtly dissimilar. [ABSTRACT FROM AUTHOR]

In the present work, we demonstrate the ability of a technique based on Monte Carlo resolution of the Boltzmann transport equation associated to the Green–Kubo autocorrelation of the phonon heat flux to predict, at thermal equilibrium, the thermal conductivity tensor of nanoporous structures. This methodology, which is derived from a former work [D. Lacroix, M. Isaiev, G. Pernot, Phys. Rev. B 104, 165 202 (2021)] developed in the case of bulk systems, is used to predict thermal transport properties of Si porous matrices and Si phononic membranes at room temperature. A broad range of porosities and different pore network organizations are considered. Our results are compared to available experimental data and former modeling techniques. In addition, analytical models based on the phonon mean free path are detailed and compared to numerical simulations. [ABSTRACT FROM AUTHOR]

Within the framework of the macroscopic dielectric continuum model, the dispersive spectra of polar optical phonon modes of III-nitride based nanostructures with different inner and outer dielectric media are investigated in this paper. The dielectric and quantum size effects on the dispersive frequencies of phonon modes are focused and emphasized. In the case of GaN quantum rings (QRs), we found that the dielectric constant of the inner/outer medium could significantly influence the dispersive spectra of the surface optical (SO) phonon mode as the high/low-frequency SO phonon modes are mainly localized at the inner/outer surface of QRs, respectively. Moreover, such effects associated with different crystallographic structures of GaN, i.e., the wurtzite (WZ) and zinc blende (ZB) crystal structures, are also studied in detail, showing the different degenerating behavior and electron–phonon coupling strength. The results obtained in this study provide a beneficial opportunity to independently adjust dispersive spectra of the two branches of SO modes in GaN nanostructures; thus, it could be used to design and develop phonon-based detectors and sensors. [ABSTRACT FROM AUTHOR]

Lithium ions shuttle between electrodes through the ceramic solid electrolyte across the boundary regions in a solid-state Li-ion battery. This work demonstrates how phonon vibrations get altered by sintering conditions, and grain boundaries (GBs) could be useful in enhancing the ionic conductivity of solid electrolytes. GB engineered Li1.3Al0.3Ti1.7(PO4)3 (LATP) ceramics are prepared using a sol-gel process and performed sintering under different conditions, viz., spark plasma sintering (SPS) and conventional isothermal sintering (CIS). The former exhibits GB regions with amorphous characteristics, whereas the latter shows a sharp boundary between crystalline grains. LATP-SPS ceramic shows two orders of higher ionic conductivity (σ = 1.02 × 10−5 S/cm at 300 K and 100 Hz) than LATP-CIS. We investigate the interrelation between lattice vibration and lithium-ion migration by monitoring the changes in vibrational mode characteristics of LATP ceramics through temperature-dependent Raman spectroscopy. Raman modes of LATP-SPS exhibit a higher Raman shift (∼2 cm−1 at 123 K) due to increased defects, preferentially from grain boundary regions, compared to the LATP-CIS pellet. Most of the vibrational modes undergo a red shift (∼10 cm−1) with increasing temperature, except for the O–P–O bending mode [A1g(3)], which exhibits a blue shift (∼3 cm−1). These observations correlate with interstitial ionic migration in the LATP framework. Force constant of the observed Raman modes suggests that lithium-ion migration is assisted significantly by dynamic structural changes of the (PO4)3− sublattice. Anharmonicities observed from temperature-dependent changes in Raman profiles are explained using three-phonon and four-phonon scattering processes, which lower the migration barrier and, hence, contribute to higher ionic conductivity. [ABSTRACT FROM AUTHOR]

Terahertz (THz) time-domain emission spectroscopy was performed on layered 2H-MoSe 2 and 2H-WSe 2. The THz emission shows an initial cycle attributed to surge currents and is followed by oscillations attributed to coherent interlayer phonon modes. To obtain the frequencies of the interlayer vibrations, an analysis of the THz emission waveforms was performed, separating the two contributions to the total waveform. Results of the fitting show several vibrational modes in the range of 5.87–32.75 cm − 1 for the samples, attributed to infrared-active interlayer shear and breathing modes. This study demonstrates that THz emission spectroscopy provides a means of observing these low-frequency vibrational modes in layered materials. [ABSTRACT FROM AUTHOR]

Terahertz (THz) time-domain emission spectroscopy was performed on layered 2H-MoSe 2 and 2H-WSe 2. The THz emission shows an initial cycle attributed to surge currents and is followed by oscillations attributed to coherent interlayer phonon modes. To obtain the frequencies of the interlayer vibrations, an analysis of the THz emission waveforms was performed, separating the two contributions to the total waveform. Results of the fitting show several vibrational modes in the range of 5.87–32.75 cm − 1 for the samples, attributed to infrared-active interlayer shear and breathing modes. This study demonstrates that THz emission spectroscopy provides a means of observing these low-frequency vibrational modes in layered materials. [ABSTRACT FROM AUTHOR]