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Interatomic potentials based on neural-network machine learning method have attracted considerable attention in recent years owing to their outstanding ability to balance the accuracy and efficiency in atomistic simulations. In this work, a neural-network potential (NNP) for carbon is generated to simulate the structural properties of various carbon structures. The potential is trained using a database consisting of crystalline and liquid structures obtained by the first-principles density functional theory (DFT) calculations. The developed potential accurately predicts the energies and forces in crystalline and liquid carbon structures, the energetic stability of defected graphene, and the structures of amorphous carbon as the function of density. The excellent accuracy and transferability of the NNP provide a promising tool for accurate atomistic simulations of various carbon materials with faster speed and much lower cost.

Inserting hexagonal boron nitride (hBN) as barrier layers into bilayer transition metal dichalcogenides heterointerface has been proved an efficient method to improve two dimensional tunneling optoelectronic device performance. Nevertheless, the physical picture of interlayer coupling effect during incorporation of monolayer (1L-) hBN is not explicit yet. In this article, spectroscopic ellipsometry was used to experimentally obtain the broadband excitonic and critical point properties of WS2/MoS2 and WS2/hBN/MoS2 van der Waals heterostructures. We find that 1L-hBN can only slightly block the interlayer electron transfer from WS2 layer to MoS2 layer. Moreover, insertion of 1L-hBN weakens the interlayer coupling effect by releasing quantum confinement and reducing efficient dielectric screening. Consequently, the exciton binding energies in WS2/hBN/MoS2 heterostructures blueshift comparing to those in WS2/MoS2 heterostructures. In this exciton binding energies tuning process, the reducing dielectric screening effect plays a leading role. In the meantime, the quasi-particle (QP) bandgap remains unchanged before and after 1L-hBN insertion, which is attributed to released quantum confinement and decreased dielectric screening effects canceling each other. Unchanged QP bandgap as along with blueshift exciton binding energies lead to the redshift exciton transition energies in WS2/hBN/MoS2 heterostructures.

Direct-band silicon materials have been a sought-after material for potential applications in silicon photonics and solar cells. Accordingly, methodologies like nanostructure engineering, alloy engineering and strain engineering have been developed. In this work, the particle swarm optimization (PSO) algorithm is used to design direct-band Si-Ge alloys. The findings of phonon computations demonstrate that all these structures are dynamically stable. In addition

We constructed and investigated a high-speed broadband spectroscopic ellipsometric system with 12 polarization channels and a 2-D charge-coupled device. The system without any mechanically moving component completes the measurements of more than 10 000 polarization signals at 889 data points in a wavelength range of 400–800 nm within 150 ms, with a spectral resolution better than 1 nm. An integrated analyzer consisting of 12 subanalyzers was employed to obtain the light of different polarization states simultaneously. The spectral distribution of different polarization channels was acquired by the spectral data acquisition system in parallel mode. Two kinds of data processing methods were applied to analyze the light intensities of different channels to obtain the ellipsometric information and other physical parameters of the material over a broad spectral range. According to the analysis of measurement results of gold and silicon bulk, and tantalum pentoxide film, the reliability of the proposed instrument was verified, showing application prospects in the field where in situ spectral monitoring is required.

Unlike the single grating Czerny–Turner configuration spectrometers, a super-high spectral resolution optical spectrometer with zero coma aberration is first experimentally demonstrated by using a compound integrated diffraction grating module consisting of 44 high dispersion sub-gratings and a two-dimensional backside-illuminated charge-coupled device array photodetector. The demonstrated super-high resolution spectrometer gives 0.005 nm (5 pm) spectral resolution in ultra-violet range and 0.01 nm spectral resolution in the visible range, as well as a uniform efficiency of diffraction in a broad 200 nm to 1000 nm wavelength region. Our new zero-off-axis spectrometer configuration has the unique merit that enables it to be used for a wide range of spectral sensing and measurement applications.

Silver (Ag) films with different nanostructures were prepared by electron beam evaporation and characterized by spectroscopic ellipsometry in combination with X-ray diffraction and field emission s...

The electronic structures and optical properties of novel 2D biphenylene and hydrogen-terminated nanoribbons of different widths which are cut from a layer of biphenylene were explored by first-principles calculation. The findings of phonon computations demonstrate such biphenylene is dynamically stable and shows metallic properties. The crystal orbital Hamilton population analysis indicates that the tetra-ring local structure results in an anisotropic mechanical property. For 1D nanoribbons, their band gaps shrink, and a direct-indirect transition occurs in the band gap as the width increases, transforming the nanoribbon to a metallic characteristic at a certain width. This is attributed to the weak coupling between tetra-ring atoms, shrinking the direct band gap at Y point in the Brillouin zone. Finally, the contribution of interband transitions to the dielectric function in 6-, 9-, and 12-armchair biphenylene nanoribbon (ABNR) was identified. The lowest peaks in the imaginary part of the dielectric function e2 spectrum was mainly contributed by a Γ-Γtransition. As the width of ABNR increases, the transitions in the x direction become stronger while the transition strength in the y direction was not significantly altered. This investigation extends understanding of the electronic and optical properties of 2D biphenylene and 1D nanoribbons, which will benefit the practical applications of these materials in optoelectronics and electronics.

Zr–Rh metallic glass has enabled its many applications in vehicle parts, sports equipment and so on due to its outstanding performance in mechanical property, but the knowledge of the microstructure determining the superb mechanical property remains yet insufficient. Here, we develop a deep neural network potential of Zr–Rh system by using machine learning, which breaks the dilemma between the accuracy and efficiency in molecular dynamics simulations, and greatly improves the simulation scale in both space and time. The results show that the structural features obtained from the neural network method are in good agreement with the cases in ab initio molecular dynamics simulations. Furthermore, we build a large model of 5400 atoms to explore the influences of simulated size and cooling rate on the melt-quenching process of Zr77Rh23. Our study lays a foundation for exploring the complex structures in amorphous Zr77Rh23, which is of great significance for the design and practical application.

Phase change memory is an excellent candidate for next-generation memory technologies with a high operation speed, but the memory capacity is not very satisfactory, due to which engineers have to add the 3D stacking technology (3D XPoint) for new products. Alternatively, multi-level storage is an easy approach to enable large data density and probably future neuromorphic computing. Lately, K2Sb8Se13 has attracted considerable attention as a multi-level phase change material because it exhibits an interesting amorphous-to-amorphous (polyamorphic) transformation before crystallization, and these two polyamorphic states as well as the crystalline phase show distinct resistances, adding a new data state to the existing “0” and “1”. Understanding and stabilizing this new amorphous state is the key to the application of this material; here, we have investigated these two amorphous states through ab initio simulations. We found that these two states showed obvious differences in the local structures, and the void concentration revealed by the low-electron-density areas indicated stronger interactions between the atomic clusters in the denser phase. The density of states and electron localization function were analyzed and we confirmed that adding electronic holes were largely responsible for the decrease in resistance. In this work, we have discovered the origin of multi-level resistance states in K2Sb8Se13, paving the way for the design of new phase change memory devices based on this material.

Phase-change materials such as Ge–Sb–Te compounds have attracted much attention due to their potential value in electrical data storage. In contrast to the amorphous and crystalline phases, supercooled liquids are far from being deeply understood despite their inevitable role in both amorphization and crystallization processes. To this end, we have studied the dynamics properties and structural characteristics of liquid and supercooled liquid Ge3Sb2Te6 during the fast cooling process. As the temperature decreases, chemical bonds become more homogeneous, but coordination numbers of Ge, Sb and Te atoms change very little. Meanwhile, the structural order of short-range configuration is obviously enhanced. Further studies suggest that Ge-centered, Sb-centered and Te-centered configurations change to the more ordered defective octahedrons mainly by adjusting the bond-angle relationship and bond length, rather than just by changing the coordination environment. It is the more ordered octahedrons that promote the formation of medium-range order. Our findings provide a deep insight into the origin of local structural order in supercooled liquid Ge3Sb2Te6, which is of great importance for the comprehensive understanding of amorphization and crystallization processes.

Density functional theory (DFT) calculations have been employed to systematically investigate the strain-modulated electronic properties of monolayer tellurium. The results demonstrate that at zero strain γ-phase monolayer tellurium is found to be more energetically favorable than either the α-phase or β-phase which were fabricated through molecular-beam epitaxy. All studied phases are found to exhibit semiconductor characteristics, of which α- and γ-phases possess indirect band gaps whereas β phase is a direct band gap semiconductor. It is also found that the resulting band gap values approach zero at a large strain regime for all systems and the effective mass of electron and hole can be effectively modified by biaxial strain as well. These findings extend the knowledge on two-dimensional tellurium and provide potential applications in electronic devices.

Pillar-like nanostructures were fabricated on surface of ITO/PET directly by thermal nanoimprinting. The reflectance spectra of ITO/PET have been reduced apparently at incident angles of light in range of 10–80°. Meanwhile, the contact angle of deionized (DI) water is also enhanced from 73.1 to 93.4°. The absolute enhancement of short-circuit current density (Jsc) and power conversion efficiency (PCE) for flexible perovskite solar cells are nearly 0.48–1.75 mA/cm2 and 0.34–0.69% when tilt angles varied from 0 to 60° in PCE measurement. This method is cost-effective, and can be utilized for different kinds of plastic-based solar cells.

In recent years, some arguments about the existence of medium-range order (MRO) in the Zr-Rh system have been put forward. However, research on the structural features of the Zr-Rh binary alloy at the atomic level is still lacking. This study uses ab initio molecular dynamics simulations to systematically study the local structures of Zr77Rh23 from the liquid to the glassy states. Pair correlation function (PCF), coordination number (CN), Honeycutt–Anderson(HA) index, bond-angle distribution functions, and the Voronoi tessellation method are used to reveal a clear icosahedral-like configuration in the amorphous Zr77Rh23 alloy. It is noteworthy that the splitting in the second peak of the partial PDF implies the existence of a medium range order (MRO) in the Zr77Rh23 system. We obtain the local order in three-dimensional atomic density distributions by using a new atomistic cluster alignment (ACA) method. Interestingly, a Bergman-type MRO is observed in the glassy Zr77Rh23. Furthermore, the spatial distribution and connections of icosahedral-like clusters are shown to further demonstrate the MRO network. Our findings shed light on the nature of atomic local structures of amorphous Zr77Rh23 alloy and have important implications to understanding the formation of various MROs in metallic glasses.

Aluminum-doped zinc oxide (AZO) thin films were prepared by radio frequency (RF) sputtering at room temperature, and then post-treated by hydrogen (H2) plasma at different durations. After H2 plasma treatment under the condition of 10 W, 200 °C and 3.0 Hours, the resistivity showed a dramatically decrease from 1.6 Ω cm to 3.4 × 10−3 Ω cm, while the transmittance at the wavelength of 550 nm was improved from 90.5% to 96.0%. The optical constants of H2 plasma-treated AZO thin films were detailed characterized by a varied angle spectroscopic ellipsometer. The results show that the refractive index n decreases in the entire measured wavelength range of 350–1100 nm, while the extinction coefficient k decreases in the short wavelength range and changes negligibly at the long wavelength range. These results can provide guidelines for the design and optimization of AZO thin film-based optoelectronic applications.

Chalcogenide alloys in pseudobinary line between Sb2Te3 and GeTe are extensively utilied in phase change memories for optical and electronic contrast between crystalline and amorphous phases. Different from the crystalline structure, the understanding of amorphous structures is still insufficient due to disorder and distortion. By employing first-principle molecular dynamics simulations and atomistic cluster alignment analysis, the short-range orders and the associated distortions of amorphous Sb2Te3, Ge1Sb2Te4, Ge2Sb2Te5, Ge3Sb2Te6 and GeTe are investigated to explore the origin of nature difference. The results reveal that Ge Ge and Sb Sb bonds present a notable competitive mechanism with GeTe content. The GeTe content has a great influence on Ge- and Te-centered short-range orders but little influence on the structures of Sb-centered clusters, especially for the octahedral sites and unidentified structures. The tetrahedrons in Ge-centered clusters of each alloy show a close proportion, but the fraction of tetrahedrons in total clusters increases with the increasing GeTe content due to the increase in the ratio of Ge atom. As for the distortions of clusters, the distorted tetrahedrons in Ge2Sb2Te5 are closest to the standard tetrahedron, the Peierls distortion of Ge-centered 6-fold octahedron reduces with an increase in GeTe content whereas that of Sb-centered 6-fold octahedron shows a little change. Additionally, it is found that GeTe content can inhibit the formation of nanocavity but contribute to the formation of the odd rings. Our findings deepens the understanding of amorphous structures, which can promote the design and application of phase-change materials.

We propose an accurate and rapid azimuth calibration method for polarizing elements in ellipsometry. Over 200 calibrations were achieved simultaneously at different wavelength points in a spectral range of 550–650 nm without any calibrated element. The azimuth of the polarizer was determined from the differential spectral analysis on the ellipse azimuth of reflected light. The information of the ellipse azimuth is experimentally acquired in the spectral range by a rotating polarizing element and a spectrometer. The presented method was performed and verified with Si and Au bulk, respectively, showing reliability and feasibility for efficient and reliable calibration in ellipsometry.

We proposed a method to study the effects of azimuth and the incident angle on the accuracy and stability of rotating polarizer analyzer ellipsometer (RPAE) with bulk Au. The dielectric function was obtained at various incident angles in a range of 55°–80° and analyzed with the spectrum of the principal angle. The initial orientations of rotating polarizing elements were deviated by a series of angles to act as the azimuthal errors in various modes. The spectroscopic measurements were performed in a wavelength range of 300–800 nm with an interval of 10 nm. The repeatedly-measured ellipsometric parameters and determined dielectric constants were recorded monochromatically at wavelengths of 350, 550, and 750 nm. The mean absolute relative error was employed to evaluate quantitatively the performance of instrument. Apart from the RPAE, the experimental error analysis implemented in this work is also applicable to other rotating element ellipsometers.

Manipulating the electronic properties of graphene has been a subject of great interest since it can aid material design to extend the applications of graphene to many different areas. In this paper, we systematically investigate the effect of lead (Pb) intercalation on the structural and electronic properties of epitaxial graphene on the SiC(0001) substrate. We show that the band structure of Pb-intercalated few-layer graphene can be effectively tuned through changing intercalation conditions, such as coverage, location of Pb, and the initial number of graphene layers. Lead intercalation at the interface between the buffer layer (BL) and the SiC substrate decouples the BL from the substrate and transforms the BL into a $p$-doped graphene layer. We also show that Pb atoms tend to donate electrons to neighboring layers, leading to an $n$-doping graphene layer and a small gap in the Dirac cone under a sufficiently high Pb coverage. This paper provides useful guidance for manipulating the electronic properties of graphene layers on the SiC substrate.

Sb-Based phase-change materials have exhibited tremendous advantages in both data storage and reconfigurable photonic devices. Despite the intensive studies on their structures and properties in the crystalline state, the widely used amorphous phase remains elusive. Here, we investigate amorphous Sb2Te3, Sb2Se3, and Sb2S3 through ab initio calculations to link their unique properties to the local structure and bonding nature. We discover that Sb forms shorter and stronger bonds with Se and S than Te, and the average bonding angles of Se (92.0°) and S (94.1°) show larger distortion than that of Te (91.5°). This leads to larger Peierls-like distortion in Sb2Se3 and Sb2S3. On the other hand, more charge transfer and void fraction are presented, opening band gaps and leading to different electronic and optical properties. In contrast, Sb2Te3, due to its semiconducting behavior and low thermal stability, enables its application in phase-change memory. Our results reveal the physics of vastly different electronic and optical properties induced by S, Se, and Te alloying, providing an effective strategy for materials design.

As the key approach to enhance the efficient application of solar energy, solar selective absorbers have been extensively investigated in the past years. With great efforts contributed by scientists and engineers all around the world, new materials and excellent structures were achieved in solid progress to stimulate applications in broad fields. In this book, we will present an overview of both theory and experimental methods to fulfill the high-efficiency solar absorber devices. It begins with a historical description of the study and development for the spectrally selective solar absorber materials and structures based on the optical principles and methods in past decades. The optical properties of metals and dielectric materials are addressed to provide the background on how to realize high performance of the solar absorber devices applied in the solar energy field. In the following sections, different types of materials and structures, including the experimental methods, are discussed for practical construction and fabrication of the solar absorber devices, aiming at maximally harvest the solar energy, at the same time to suppress the heat-emission loss effectively. The optical principles and methods used to evaluate the performance of solar absorber devices with broad applications in different physical conditions are presented. The book will be suitable for graduate students in applied physics fields with valuables reference also for the researchers working actively in the solar energy fields.

Though photoluminescence (PL) of Si quantum dots (QDs) has been known for decades and both theoretical and experimental studies have been extensive, their luminescence mechanism has not been elaborated. Several models have been proposed to explain the mechanism. A deep insight into the origin of light emissions in Si QDs is necessary. This work calculated the ground- and excited state properties of hydrogenated Si QDs with various diameters, including full hydrogen passivation, single Si[double bond, length as m-dash]O ligands, single epoxide and coexisting Si[double bond, length as m-dash]O and epoxide structures in order to investigate the dominant contribution states for luminescence. The results revealed that even a single oxygen atom in hydrogenated Si QDs can dramatically change their electronic and optical properties. Intriguingly, we found that a size-independent emission, the strongest among all possible emissions, was induced by the single Si[double bond, length as m-dash]O passivated Si-QDs. In non-oxidized Si-QDs exhibiting a core-related size-tunable emission, the luminescence properties can be modulated by the ligands of Si QDs, and a very small number of oxygen ligands can strongly influence the luminescence of nanocrystalline silicon. Our findings deepen the understanding of the PL mechanism of Si QDs and can further promote the development of silicon-based optoelectronic devices.

Platinum diselenide (PtSe2) has attracted huge attention due to its intriguing physical properties for both fundamental research and promising applications in electronics and optoelectronics. Here, we explored the optical properties of chemical vapor deposition-grown PtSe2 thin films with varied thicknesses via spectroscopic ellipsometry. The dielectric function was extracted by using a Lorentz model over the spectral range of 1.25-6.0 eV. We firstly ascribed the resonant energies, extracted from the Lorentz model, to different interband electronic transitions between valence bands and conduction bands in the Brillouin zone. A predicted exciton is observed at 2.18 eV for the monolayer and the corresponding exciton binding energy is 0.65 eV, in line with previous theoretical calculation and the measured absorption spectra. Additionally, the exciton peak shows a red shift with the increase of thickness, which is the consequence of strong interlayer interaction. These results enrich the fundamental understanding of PtSe2 and are conducive to its potential applications.

An open-access database specialized for magnetic compounds, as well as for magnetic clusters, is developed with a focus on magnets free from rare earths. Data-intensive methods are used to facilitate the theoretical and experimental design and discovery of new magnetic materials. The utility of the datasets for computational screening, machine-learning modeling, and experimental fabrication is discussed.

In this work, we present a simple method to improve the thermoelectric performance of the RF sputtered bismuth telluride films by raising the power of deposition. The as-deposited samples synthesized under different powers were investigated and compared. It shows that the films prepared under relatively higher power conditions exhibit much higher electrical conductivity to result in a greater power factor accompanied with a minor drop in the Seebeck coefficients. A relationship is established between the improvement in thermoelectric performance and the decrease in crystallinity, which might also reduce the thermal conductivity. A maximum power factor of 5.65 &times, 10&minus, 4 W&middot, m&minus, 1&middot, K&minus, 2 at 470 K is obtained for the sample deposited under 50 W with its Seebeck coefficient being &minus, 105 &mu, V/K. The temperature-dependent behaviors of the samples are also looked into and discussed. This work might offer an in-situ and cost-effective approach to improve the performance of thermoelectric materials.

Phase change memory is an emerging nonvolatile memory technology, recently becoming the center of attention to bridge the speed gap between fast dynamic random access memory and slow flash-based solid-state drives. Lately, CrGeTe3 has been investigated as a special phase change material with an inverse resistance and density change. This material has excellent properties such as good thermal stability, ultralow-energy glass formation process and almost zero mass-density change upon crystallization. Here, we analyzed the amorphous structure of this abnormal material in detail through ab initio simulations and discovered that the metallic-like tight atomic packing is the origin of the high carrier concentration and high mass density in the amorphous phase. Furthermore, the bonding analysis confirms that it is the short Cr–Cr bonds that lead to high packing efficiency in the amorphous local order. Our results discovered the material gene of the amorphous CrGeTe3, paving the way for the design of high-performance memory devices based on this material.

Phase-change material such as Ge 2 Sb 2 Te 5 is usually utilized to store data due to the pronounced contrast in optical and electrical properties between crystalline and amorphous phases. As the density differs in the two phases, it is necessary to explore the influence of pressure on the structures of Ge 2 Sb 2 Te 5 , especially for the supercooled liquid which is an inevitable state in the formation of the two phases. The short-range structures in supercooled liquid Ge 2 Sb 2 Te 5 under compression have been investigated by using ab initio molecular dynamics simulation. The supercooled liquid eventually changes to a solid with an increase in pressure. During the process, tetrahedrons decrease slightly, revealing that tetrahedral structures are insensitive to the pressure. Octahedrons increase as the pressure is less than 3.7 GPa and then decrease, suggesting that a moderate pressure can promote the formation of octahedrons. The body-centered-cubic, face-centered-cubic and hexagonal closed-packed structures are observed at 9.9 GPa and then increase gradually. Additionally, it is noticed that Sb- and Te-centered clusters prefer Ge-centered clusters to forming the high-coordinated short-range structures during the compression process. Our research make us aware of the effects of pressure on short-range structures in supercooled liquid, which is of great importance in the application of phase-change materials.

Optical properties evolution of Bi1-xSex films with different compositions were investigated by spectroscopic ellipsometry (SE). A significant dispersion of penetration depth of Bi0.38Se0.62 films was observed, which would lead to a varying carrier concentration with the different wavelength because of the topologically protected surface state. To describe the special properties of topological insulators, dispersive plasma energy was introduced into traditional dielectric function model. Optical properties of Bi0.38Se0.62 film were acquired by this modified model and the topologically protected surface state could be represented from the dispersion properties of free carrier concentration with the smaller plasma energy versus the deeper penetration depth. We demonstrated that SE is a useful tool for characterizing the properties of the topological insulators.

Phase-change materials such as Ge-Sb-Te compounds have attracted much attention due to their potential value in electrical data storage. In contrast to the amorphous and crystalline phases, supercooled liquids are far from being deeply understood despite their inevitable role in both amorphization and crystallization processes. To this end, we have studied the dynamics properties and structural characteristics of liquid and supercooled liquid Ge

Thin films of silicon nanocrystals embedded in SiO2 matrices were prepared by annealing a photoresist of hydrogen silsesquioxane. As compared to films made by a common method of annealing SiOx (1

The optical properties of aluminum-doped zinc oxide (AZO) thin films were calculated rapidly and accurately by point-by-point analysis from spectroscopic ellipsometry (SE) data. It was demonstrated that there were two different physical mechanisms, i.e., the interfacial effect and crystallinity, for the thickness-dependent permittivity in the visible and infrared regions. In addition, there was a blue shift for the effective plasma frequency of AZO when the thickness increased, and the effective plasma frequency did not exist for AZO ultrathin films (

Phase-change memory takes advantage of the fast phase transition between amorphous and crystalline phases of phase-change materials (e.g., Ge2Sb2Te5 or GST). To date, while the “SET” process (crystallization of GST glass) has been intensively studied, studies on the “RESET” process (melt-quenching amorphization of GST) are still limited. In this work, we explored the structural changes of GST upon rapid cooling by ab initio molecular dynamics simulations and atomistic cluster alignment (ACA) analysis. Different from other methods which only focus on the nearest bonding atoms, the ACA method can study both the short- and medium-range order clusters containing atoms beyond the first-neighboring shell and enables us to explore the changes of cluster structures in a larger scale. The results reveal that low-coordinated octahedral clusters tend to become high-coordinated ones, and Ge-centered octahedral structures change to tetrahedrons whereas Sb-centered tetrahedrons transform to octahedral structures during the amorphization process. Interestingly, tetrahedrons show aggregation in liquid and supercooled liquid in contrast to 6-fold octahedrons which present notable aggregation in amorphous GST. Moreover, our study showed that wrong bonds (Ge–Ge, Sb–Sb, Ge–Sb and Te–Te bonds) can promote the formation of large rings, and irreducible rings tend to separate into smaller and larger rings as the temperature is decreased. Our findings provide useful insights into the formation process and the structure of amorphous GST, which is valuable for facilitating the application of phase change materials.

Crystalline Sb2Te3 is widely studied due to its important applications in memory materials and topological insulators. The liquid and amorphous structures of this compound as well as the dynamics upon quenching, however, are yet to be fully understood. In this work, we have systematically studied the dynamical properties and local structure of Sb2Te3 at different temperatures using ab initio molecular dynamics simulations. The calculated structure factors agree well with the experimental results. The atomic number density and mean-squared displacement as a function of temperature clearly indicate three states as the temperature decreases, namely, melt, undercooled liquid and glass state, respectively. By analyzing the chemical environments and bond-angle distribution functions, we demonstrate that the most probable short-range motifs in the Sb2Te3 system are defective octahedrons, and they are connected with each other via four-fold rings. This interesting structural feature may be responsible for the high fragility and easy phase transition upon glass forming that is applied in memory devices.

The interfacial interactions between nanostructured electrode materials and electrodes play an important part in the performance enhancement of electrochemical energy devices. However, the mechanism of interfacial interactions, as well as its influence on device performance, still remains unclear and is rarely studied. In this work, a CoS2 nanobelt catalyst assembled on Ti foil (CoS2 nanobelts/Ti) is prepared through in situ chemical conversions and chosen as an example to probe the interfacial interactions between the CoS2 catalyst and the Ti electrode, and the correlation between the interfacial interaction and the hydrogen evolution reaction (HER) performance. By a series of characterization studies and analyses, we propose that interfacial bridge bonds (Ti–S–Co and Ti–O–Co) in a covalent form may exist in the CoS2 nanobelts/Ti as well as its precursor Co(OH)3 nanobelts growing on Ti foil, which is further supported by density functional theory (DFT) calculations. Moreover, as a binder-free electrocatalytic electrode, the CoS2 nanobelts/Ti shows boosted HER performance, including higher catalytic activity, and lower overpotential and Tafel slope, compared to its counterpart transformed from a solution-produced precursor. The HER performance enhancement is ascribed to the existence of interfacial bridge bonds that not only strengthen the electrode–catalyst mechanical integrity, but also serve as efficient charge transfer channels between the electrode and the catalyst, thus ensuring a stable and fluent electron transfer for the HER. Furthermore, the DFT calculations reveal that the CoS2 nanobelts/Ti catalyst with interfacial covalent interactions can facilitate the adsorption of H+ ions/H2 molecules and the desorption of H2 molecules for an accelerated HER. This work provides a new insight into the interfacial interactions between electrodes and electrode materials in electrochemical devices, and paves the way for the rational design and construction of high-performance electrochemical devices for practical energy applications.

MgxZn1−xO (ZMO) thin films with tunable Mg content were deposited by atomic layer deposition (ALD) on silicon substrates at 190 °C. The elemental and structural properties were acquired by X-ray photoelectron spectroscopy, transmission electron microscopy, atomic force microscopy and X-ray diffraction. Spectroscopic ellipsometry measurements were performed to reveal the evolution of the dielectric functions and critical points in the ZMO thin films by point-by-point fit in the photon energy range of 1.2–6.0 eV. The dependence of the dielectric functions on doping content is clearly demonstrated and physically explained. The critical point energies and the types of interband optical transitions were extracted from standard lineshape analysis of the second derivatives of the dielectric functions. The critical point features were discussed in terms of band structure modification and structural homogeneity arisen by introducing the Mg dopant into the films. Controlling these transitions by changing the doping content will be of practical significance in emerging ZMO-based thin-film photonic and optoelectronic devices.

The structural and electronic properties of bilayer (AA- and AB-stacked) and tri-layer (AAA-, ABA- and AAB-stacked) penta-graphene (PG) have been investigated in the framework of density functional theory. The present results demonstrate that the ground state energy in AB stacking is lower than that in AA stacking, whereas ABA stacking is found to be the most energetically favorable, followed by AAB and AAA stackings. All considered model configurations are found to be semiconducting, independent of the stacking sequence. In the presence of a perpendicular electric field, their band gaps can be significantly reduced and completely closed at a specific critical electric field strength, demonstrating a Stark effect. These findings show that few-layer PG will have tremendous opportunities to be applied in nanoscale electronic and optoelectronic devices owing to its tunable band gap.

RSC Advances 8(31), 17435-17442 (2018). doi:10.1039/C8RA02561D, Published by RSC Publishing, London

High brightness Si nanocrystal white light-emitting diodes (WLED) based on differentially passivated silicon nanocrystals (SiNCs) are reported. The active layer was made by mixing freestanding SiNCs with hydrogen silsesquioxane, followed by annealing at moderately high temperatures, which finally led to a continuous spectral light emission covering red, green and blue regimes. The photoluminescence quantum yield (PLQY) of the active layer was 11.4%. The SiNC WLED was composed of a front electrode, electron transfer layer, front charge confinement layer, highly luminescent active layer, rear charge confinement layer, hole transfer layer, textured p-type Si substrate and aluminum rear electrode from top to bottom. The peak luminance of the SiNC WLED achieved was 2060 cd/m2. The turn-on voltage was 3.7 V. The chromaticity of the SiNC WLED indicated white light emission that could be adjusted by changing the annealing temperature of the active layer with color temperatures ranging from 3686 to 5291 K.