Search

The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are derived from DFT calculations. SEPM calculations offer a unique advantage compared to DFT as they eliminate the requirement for iterative self-consistent solutions in solving the Schr\"odinger equation, leading to a substantial reduction in computational complexity. The incorporation of both non-local and local Semiempirical Pseudopotentials in our current approach yields band structures and wavefunctions with enhanced precision compared to traditional empirical methods. When applied to monolayer TMDCs, adjusting the parameters to align with pertinent values obtained from DFT computations enables us to faithfully replicate the band structure, opening avenues for investigating the optoelectronic properties of TMDCs and exploring their potential applications in nanodevices., Comment: 13 page

Transport and thermoelectric properties of finite textured graphene nanoribbons (t-GNRs) connected to electrodes with various coupling strengths are theoretically studied in the framework of the tight-binding model and Green's function approach. Due to quantum constriction induced by the indented edges, such t-GNRs behave like serially-coupled graphene quantum dots (SGQDs). These types of SGQDs can be formed by tailoring zigzag GNRs (ZGNRs) or armchair GNRs (AGNRs). Their bandwidths and gaps can be engineered by varying the size of the quantum dot and the neck width at indented edges. Effects of defects and contact junction on electrical conductance, Seebeck coefficient and electron thermal conductance of t-GNRs are calculated. When a defect occurs in the interior site of textured ZGNRs (t-ZGNRs), the maximum power factor within the central gap or near the band edges is found to be insensitive to the defect scattering. Furthermore, we found that SGQDs formed by t-ZGNRs have significantly better electrical power outputs than those of textured ANGRs due to the improved functional shape of the transmission coefficient in t-ZGNRs. With a proper design of contact the maximum power factor ( figure of merit) of t-ZGNRs could reach $90\%$ ($95\%$) of the theoretical limit., Comment: 12 pages, 14 figures, typos and new references

We propose a new mechanism to explain the quantum anomalous Hall (QAH) effect and the electric-field-induced topological phase transition in AB-stacked MoTe${}_2$/WSe${}_2$ moir\'e heterobilayers at $\nu=1$ hole filling. We suggest that the Chern band of the QAH state is generated from an intrinsic band inversion composed of the highest two moir\'e hole bands with opposite valley numbers and a gap opening induced by two Coulomb-interaction-driven magnetic orders. These magnetic orders, including an in-plane $120^{\circ}$-N\'eel order and an in-plane ferromagnetic order, interact with moir\'e bands via corresponding in-plane exchange fields. The N\'eel order ensures the insulating gap, the ferromagnetic order induces the non-zero Chern number, and both orders contribute to time-reversal symmetry breaking. The N\'eel order is acquired from the Hartree-Fock exchange interaction, and the formation of ferromagnetic order is attributed to interlayer-exciton condensation and exciton ferromagnetism. The exciton ferromagnetism can be demonstrated by excitonic Bose-Hubbard physics and Berezinskii-Kosterlitz-Thouless transition. In low electric fields, the equilibrium state is a Mott-insulator state. At a certain electric field, a correlated insulating state composed of the hole-occupied band and the exciton condensate becomes a new thermodynamically stable phase, and the topological phase transition occurs as the ferromagnetic order emerges. The consistency between the present theory and experimental observations is discussed. Experimental observations, including the spin-polarized/valley-coherent nature of the QAH state, the absence of charge gap closure at the topological phase transition, the canted spin texture, and the insulator-to-metal transition, are interpreted by the mechanism., Comment: 18 pages, 6 figures

We implement a total-energy minimization scheme to allow for relaxation of atomic positions in density functional calculations for two-dimensional (2D) systems using a mixed basis set. The basis functions consist of products of 2D plane waves in the plane of the material and localized B-splines along the perpendicular direction. By using this mixed basis approach (MBA), we studied the atomic relaxation and charge polarization of 2D systems under an applied electric field. Compared to the conventional supercell approach (SCA) which adopts repeated slabs sandwiched between vacuum regions, MBA makes no requirement of compensating background charge for treating electrically charged 2D systems due to carrier injection. Furthermore, with MBA, the sawtooth potentials for systems under the applied field to maintain periodicity as needed in SCA is automatically avoided. From the linear response of charge polarization to the applied field, we introduced a simple method to determine the out-of-plane dielectric constants of 2D materials without the ambiguity of defining their effective thickness. Selected 2D systems including graphene and transition-metal dichalcogenides are tested. Our MBA results are consistent with previous SCA calculations when both approaches are equally applicable. However, for the charged system with high carrier density, we found significant deviation from SCA results obtained by imposing artificial charge neutrality condition. PACS: 71.15.

In this work, we provide a detailed derivation of Foldy-Wouthuysen (FW) transformation for two-dimensional (2D) gapped Dirac fermions under external fields and apply the formalism to study valley excitons in 2D semiconducting materials. Similar to relativistic quantum few-body problem, the gapped Dirac equation can be transformed into a Schr\"{o}dinger equation with "relativistic" correction terms. In this 2D materials system, the correction terms can be interpreted as the Berry-curvature effect. The Hamiltonian for a valley exciton in external fields can be written based on the FW transformed Dirac Hamiltonian. Various valley-dependent effects on excitons, such as fine-structure splittings of exciton energy levels, valley-selected exciton transitions, and exciton valley Zeeman effect are discussed within this framework., Comment: 12 pages, 1 figure

This work reports comprehensive theoretical modeling of photocurrent spectra generated by an In$_{0.91}$Ga$_{0.09}$N/In$_{0.4}$Ga$_{0.6}$N disk-in-wire photodiode. The strain distribution is calculated by valence-force-field (VFF) model, while a realistic band structure of the InN/InGaN heterostructure is incorporated using an eight-band effective bond-orbital model (EBOM) with spin-orbit coupling neglected. The electrostatic potential is obtained from self-consistent calculation employing the non-equilibrium Green's function (NEGF) method. With the strain distribution and band profile determined, a multi-band transfer-matrix method (TMM) is used to calculate the tunneling coefficients of optically-pumped carriers in the absorbing region. The photocurrent spectra contributed by both single-photon absorption (SPA) and two-photon absorption (TPA) are calculated. The absorption coefficient is weighted by the carrier tunneling rate and the photon density-of-state (DOS) in the optical cavity formed in the nanowire region to produce the photocurrent. The calculated photocurrent spectra is in good agreement with experimental data, while physical mechanisms for the observed prominent peaks are identified and investigated.

We report the direct observation of intervalley exciton between the Q conduction valley and $\Gamma$ valence valley in bilayer WSe$_2$ by photoluminescence. The Q$\Gamma$ exciton lies at ~18 meV below the QK exciton and dominates the luminescence of bilayer WSe$_2$. By measuring the exciton spectra at gate-tunable electric field, we reveal different interlayer electric dipole moments and Stark shifts between Q$\Gamma$ and QK excitons. Notably, we can use the electric field to switch the energy order and dominant luminescence between Q$\Gamma$ and QK excitons. Both Q$\Gamma$ and QK excitons exhibit pronounced phonon replicas, in which two-phonon replicas outshine the one-phonon replicas due to the existence of (nearly) resonant exciton-phonon scatterings and numerous two-phonon scattering paths. We can simulate the replica spectra by comprehensive theoretical modeling and calculations. The good agreement between theory and experiment for the Stark shifts and phonon replicas strongly supports our assignment of Q$\Gamma$ and QK excitons.

In this work, trions in two-dimensional (2D) space are studied by variational method with trial wavefunctions being constructed by linear combinations of 2D slater-type orbitals (STOs). Via this method, trion energy levels and wavefunctions can be calculated efficiently with fairly good accuracy. We first apply this method to study trion energy levels in a 2D hydrogen-like system with respect to a wide range of mass ratios and screening lengths. We find that the ground-state trion is bound for the whole parameter range, and an excited-state trion with antisymmetric permutation of electrons with finite angular momentum is bound for large electron-hole mass ratios or long screening lengths. The binding energies of ground-state trions calculated by the present method agree well with those calculated by more sophisticated but computationally-demanding methods. We then calculate trion states in various monolayer transition metal dichalcogenides (TMDCs) by using this method with the inclusion of electron-hole exchange (EHX) interaction. For TMDCs, we found that the effect of EHX can be significant in determining the trion binding energy and the possible existence of stable excited-state trions., Comment: 9 pages, 2 figures

In this work, we resolved some controversial issues on the Bloch-Gr\"{u}neisen (BG) temperature in doped graphene via analytical and numerical calculations based on full inelastic electron-acoustic-phonon (EAP) scattering rate and various approximation schemes. Analytic results for BG temperature obtained by semi-inelastic (SI) approximation (which gives scattering rates in excellent agreement with the full inelastic scattering rates) are compared with those obtained by quasi-elastic (QE) approximation and the commonly adopted value of $\Theta^{LA}_{F} = 2\hbar v_{LA} k_F/k_B$. It is found that the commonly adopted BG temperature in graphene ($\Theta^{LA}_{F}$) is about 5 times larger than the value obtained by the QE approximation and about 2.5 times larger than that by the SI approximation, when using the crossing-point temperature where low-temperature and high-temperature limits of the resistivity meet. The corrected analytic relation based on SI approximation agrees extremely well with the transition temperatures determined by fitting the the low- and high-$T$ behavior of available experimental data of graphene's resistivity. We also introduce a way to determine the BG temperature including the full inelastic EAP scattering rate and the deviation of electron energy from the chemical potential ($\mu$) numerically by finding the maximum of $\partial \rho(\mu,T)/\partial T$. Using the analytic expression of $\Theta_{BG,1}$ we can prove that the normalized resistivity defined as $R_{1}=\rho(\mu,T)/\rho(\mu,\Theta_{BG,1})$ plotted as a function of $(T/\Theta_{BG,1})$ is independent of the carrier density. Applying our results to previous experimental data extracted shows a universal scaling behavior, which is different from previous studies., Comment: 5 pages, 4 figures

The electronic exciton polaron is a hypothetical many-body quasiparticle formed by an exciton dressed with a polarized electron-hole cloud in the Fermi sea (FS). It is predicted to display rich many-body physics and unusual roton-like dispersion. Exciton polarons were recently evoked to explain the excitonic spectra of doped monolayer transition metal dichalcogenides (TMDs), but these studies are limited to the ground state. Excited-state exciton polarons can exhibit richer many-body physics due to their larger spatial extent, but detection is challenging due to their inherently weak signals. Here we observe gate-tunable exciton polarons for the 1s - 3s excitonic Rydberg series in ultraclean monolayer MoSe$_2$ devices by optical spectroscopy. When the FS expands, we observe increasingly severe suppression and steep energy shift from low to high Rydberg states. Their gate-dependent energy shifts go beyond the trion description but match our exciton-polaron theory. Notably, the exciton-polaron absorption and emission bands are separated with an energy gap, which increases from ground to excited state. Such peculiar characteristics are attributed to the roton-like exciton-polaron dispersion, where energy minima occur at finite momenta. The roton effect increases from ground to excited state. Such exciton-polaron Rydberg series with progressively significant many-body and roton effect shall provide a new platform to explore complex many-body phenomena.

Excitons and trions (or exciton-polarons) in transition metal dichalcogenides (TMDs) are known to decay predominantly through intravalley transitions. Electron-hole recombination across different valleys can also play a significant role in the excitonic dynamics, but intervalley transitions are rarely observed in monolayer TMDs, because they violate the conservation of momentum. Here we reveal the intervalley recombination of dark excitons and trions through more than one path in monolayer WSe$_2$. We observe the intervalley dark excitons, which can recombine by the assistance of defect scattering or chiral-phonon emission. We also reveal that a trion can decay in two distinct paths - through intravalley or intervalley electron-hole recombination - into two different final valley states. Although these two paths are energy degenerate, we can distinguish them by lifting the valley degeneracy under a magnetic field. In addition, the intra- and inter-valley trion transitions are coupled to zone-center and zone-corner chiral phonons, respectively, to produce distinct phonon replicas. The observed multipath optical decays of dark excitons and trions provide much insight into the internal quantum structure of trions and the complex excitonic interactions with defects and chiral phonons in monolayer valley semiconductors.

We investigate Landau-quantized excitonic absorption and luminescence of monolayer WSe$_2$ under magnetic field. We observe gate-dependent quantum oscillations in the bright exciton and trions (or exciton-polarons) as well as the dark trions and their phonon replicas. Our results reveal spin- and valley-polarized Landau levels (LLs) with filling factors $n = +0, +1$ in the bottom conduction band and $n = -0$ to $-6$ in the top valence band, including the Berry-curvature-induced $n = \pm0$ LLs of massive Dirac fermions. The LL filling produces periodic plateaus in the exciton energy shift accompanied by sharp oscillations in the exciton absorption width and magnitude. This peculiar exciton behavior can be simulated by semi-empirical calculations. The experimentally deduced g-factors of the conduction band (g ~ 2.5) and valence band (g ~ 15) exceed those predicted in a single-particle model (g = 1.5, 5.5, respectively). Such g-factor enhancement implies strong many-body interactions in gated monolayer WSe$_2$. The complex interplay between Landau quantization, excitonic effects, and many-body interactions makes monolayer WSe$_2$ a promising platform to explore novel correlated quantum phenomena.

Transfer characteristics of p-doped graphene/monolayer-MoS2 heterostructure at 300 K are measured experimentally and analyzed based on a model calculation. In the model, we first discretize the Poisson equation (PE) into multiple zones. In each zone the charge density is assumed constant and the PE can be transformed into a linear equation to determine the chemical potential self-consistently. To calculate the electrical conductivity, we solve the Boltzmann transport equation in the relaxation-time approximation using the inelastic acoustic phonon scattering by solving the Dirac equation. The relationship between the Dirac voltage (the voltage at which the Fermi level is located at the Dirac point) and the Fermi energy (i.e. the initial chemical potential at 0K) is derived. These calculations are performed without and with optical pumping and the results obtained agree well with the experimental data., Comment: 26 pages, 6 figures

The in-plane acoustic phonon scattering in graphene is solved by considering fully inelastic acoustic phonon scatterings in two-dimensional (2D) Dirac materials for large range of temperature ($T$) and chemical potential ($\mu$). Rigorous analytical solutions and symmetry properties of Fermionic and Bosonic functions are obtained. We illustrate how doping alters the temperature dependence of acoustic phonon scattering rates. It is shown that the quasi-elastic and ansatz equations previously derived for acoustic phonon scatterings in graphene are limiting cases of the inelastic-scattering equations derived here. For heavily-doped graphene, we found that the high-$T$ behavior of resistivity is better described by $\rho(T, \mu) \propto T(1 - \zeta_a\mu^2/3(k_BT)^2)$ rather than a linear $T$ behavior, and in the low $T$ regime we found $\tau^{-1} \propto (k_BT)^4$ but with a different prefactor (i.e. $\sim$ 3 times smaller) in comparison with the existing quasi-elastic expressions. Furthermore, we found a simple analytic "semi-inelastic" expression of the form $\tau^{-1} \propto (k_BT)^4/(1+ c T^3)$ which matches nearly perfectly with the full inelastic results for any temperature up to 500 K and $\mu$ up to 1 eV. Our simple analytic results agree well with previous first-principles studies and available experimental data. Moreover, we obtain an analytical form for the acoustic gauge field $\beta_A = 3\beta\gamma_0/4\sqrt{2}$. Our analyses pave a way for investigating scatterings between electrons and other fundamental excitations with linear dispersion relation in 2D Dirac material-based heterostructures such as bogolon-mediated electron scattering in graphene-based hybrid Bose-Fermi systems., Comment: 11 figures

We observe a set of three replica luminescent peaks at ~21.4 meV below the dark exciton, negative and positive dark trions (or exciton-polarons) in monolayer WSe2. The replica redshift energy matches the energy of the zone-center E"-mode optical phonons. The phonon replicas exhibit parallel gate dependence and same g-factors as the dark excitonic states, but follow the valley selection rules of the bright excitonic states. While the dark states exhibit out-of-plane transition dipole and valley-independent linearly polarized emission in the in-plane directions, their phonon replicas exhibit in-plane transition dipole and valley-dependent circularly polarized emission in the out-of-plane directions. Our results and symmetry analysis show that the K-valley dark exciton decays into a left-handed chiral phonon and a right-handed photon, whereas the K'-valley dark exciton decays into a right-handed chiral phonon and a left-handed photon. Such valley selection rules of chiral phonon replicas can be utilized to identify the valleys of the dark excitonic states and explore their chiral interactions with phonons., Comment: 37 pages, 5 figures

Heat engines (HEs) made of low dimensional structures offer promising applications in energy harvesting due to their reduced phonon thermal conductance. Many efforts have been devoted to the design of HEs made of quantum-dot (QD) superlattice nanowire (SLNW), but only SLNWs with uniform energy levels in QDs were considered. Here we propose a HE made of SLNW with staircase-like QD energy levels. It is demonstrated that the nonlinear Seebeck effect can lead to significant electron transports for such a nanowire with staircase-like energy levels. The asymmetrical alignment of energy levels of quantum dots embedded in nanowires can be controlled to allow resonant electron transport under forward temperature bias, while they are in off-resonant regime under backward bias. Under such a mechanism,the power output and efficiency of such a SLNW are better than SLNWs with uniform QD energy levels. The SLNW HE has direction-dependent power output and heat current. In addition, the HE has the functionality of a heat diode with impressive negative differential thermal conductance under open circuit condition., Comment: 6 pages and 5 figures

Monolayer WSe$_2$ hosts a series of exciton Rydberg states denoted by the principal quantum number n = 1, 2, 3, etc. While most research focuses on their absorption properties, their optical emission is also important but much less studied. Here we measure the photoluminescence from the 1s - 5s exciton Rydberg states in ultraclean monolayer WSe$_2$ encapsulated by boron nitride under magnetic fields from -31 T to 31 T. The exciton Rydberg states exhibit similar Zeeman shifts but distinct diamagnetic shifts from each other. From their luminescence spectra, Zeeman and diamagnetic shifts, we deduce the binding energies, g-factors and radii of the 1s - 4s exciton states. Our results are consistent with theoretical predictions and results from prior magneto-reflection experiments., Comment: 23 pages, 6 figures

A theoretical model for describing the emission spectra of microsphere cavities is presented, and its prediction of detailed lineshapes of emission spectra associated with whispering gallery modes (WGMs) of various orders in ZnO microspheres (MSs) are verified experimentally by photoluminescence (PL) spectroscopy. The interplay of Purcell effect, quality factor, and leaky modes in spontaneous and stimulated emission spectra related to WGMs of all orders is revealed. The key success of the theory is based on the expansion of the full Green function of the MS in terms of all possible resonance modes in complex frequency space, which allows incorporation of contributions from leaky modes, stimulated emission processes, and Purcell effect. We show that the spontaneous emission spectrum calculated according to Mie theory (without Purcell effect) is dominated by the contribution of leaky modes, while the spontaneous and stimulated emission enhanced by Purcell effect are responsible for the main WGM resonance peaks observed experimentally. It is found that the stimulated emission peaks are doubly enhanced by their respective mode quality factor Q: one factor from the Purcell effect and the other factor from the photon number derived from the rate equation. After combining all these effects the theory can provide a quantitative description of fine features of both TE and TM modes (including higher-order modes) observed in the PL spectra of ZnO MSs. Surprisingly, it is found that for ZnO MS with diameter larger than 5 $\mu m$, the PL emission spectrum is dominated by higher-order modes. The quantitative understanding of the interplay of these emission mechanisms should prove useful for optimizing the performance of light-emitting devices based on micro resonators., Comment: 5 pages, 3 figures

We present a theoretical study of photo-absorption in n-doped two-dimensional (2D) and quasi-2D semiconductors that takes into account the interaction of the photocreated exciton with Fermi-sea (FS) electrons through (i) Pauli blocking, (ii) Coulomb screening, and (iii) excitation of FS electron-hole pairs---that we here restrict to one. The system we tackle is thus made of one exciton plus zero or one FS electron-hole pair. At low doping, the system ground state is predominantly made of a "trion-hole"---a trion (two opposite-spin electrons plus a valence hole) weakly bound to a FS hole---with a small exciton component. As the trion is poorly coupled to photon, the intensity of the lowest absorption peak is weak; it increases with doping, thanks to the growing exciton component, due to a larger coupling between 2-particle and 4-particle states. Under a further doping increase, the trion-hole complex is less bound because of Pauli blocking by FS electrons, and its energy increases. The lower peak then becomes predominantly due to an exciton dressed by FS electron-hole pairs, that is, an exciton-polaron. As a result, the absorption spectra of $n$-doped semiconductor quantum wells show two prominent peaks, the nature of the lowest peak turning from trion-hole to exciton-polaron under a doping increase. Our work also nails down the physical mechanism behind the increase with doping of the energy separation between the trion-hole peak and the exciton-polaron peak, even before the anti-crossing, as experimentally observed., Comment: 20 pages, 10 figures

A simple theoretical method for deducing the effective bond-orbital model (EBOM) of III-nitride wurtzite (WZ) semiconductors is presented. In this model, the interaction parameters for zinc-blende (ZB) structures are used as an initial guess for WZ structure based on the two-center approximation. The electronic band structure of III-nitride WZ semiconductors can hence be produced by utilizing this set of parameters modified to include effects due to three-center integrals and fitting with first-principles calculations. Details of the semi-empirical fitting procedure for constructing the EBOM Hamiltonian for bulk III-nitride WZ semiconductors are presented. The electronic band structure of bulk AlN, GaN, and InN with WZ structure calculated by EBOM with modified interaction parameters are shown and compared to the results obtained from density functional (DFT) theory with meta-generalized gradient approximation (mGGA). The set of parameters are further optimized by using a genetic algorithm. In the end, electronic band structures and electron (hole) effective masses near the zone center calculated by the proposed model with best fitting parameters are analyzed and compared with the $\mathbf{k}\cdot \mathbf{p}$ model.

It is known that the figure of merit ($ZT$) of thin nanowires can be significantly enhanced at room temperature due to the reduction of phonon thermal conductance arising from the increase of boundary scattering of phonons. It is expected that the phonon thermal conductance of nanowires filled with quantum dots (QDs) will be further reduced. Here we consider a superlattice nanowire (SLNW) modeled by a linear chain of strongly coupled QDs connected to electrodes. We study the dependence of $ZT$ on the QD energy level ($E_0$) (relative to the Fermi level $E_F$ in the electrodes), inter-dot coupling strength ($t_c$), tunneling rate ($\Gamma$), and temperature $T$ in order to optimize the design. It is found that at room temperature the maximum power factor occurs when $(E_0-E_F)/k_BT \approx 2.4$ and $\Gamma=t_c$, a result almost independent of the number of QDs in SLNW as long as $t_c/k_BT <0.5$. By using reasonable physical parameters we show that thin SLNW with cross-sectional width near $3~nm$ has a potential to achieve $ZT\ge3$., Comment: 6 pages, 6 figures and correct title of article

A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be the localized B-splines for the finite non-periodic dimension and plane waves for the two periodic directions. This approach will significantly reduce the size of the basis set, especially for large systems, and therefore is computationally efficient for the diagonalization of the Kohn-Sham Hamiltonian. We applied the present algorithm to calculate the binding energy for the two-layer graphene case and the results are consistent with data reported earlier. We also found that, due to the relatively weak vdW interaction, the charge density obtained self-consistently for the whole bi-layer graphene system is not significantly different from the simple addition of those for the two individual one-layer system, except when the interlayer separation is close enough that the strong electron-repulsion dominates. This finding suggests an efficient way to calculate the vdW interaction for large complex systems involving the Moire pattern configurations., Comment: 3 figures, 1 table

We use the composite boson (coboson) many-body formalism to tackle scattering lengths for cold fermionic atoms. We show that bound dimers can be taken as elementary entities provided that fermion exchanges between them are treated exactly, as can be done through the coboson formalism. This alternative tool extended to cold atom physics not only makes transparent many-body processes through Shiva diagrams specific to cobosons, but also simplifies calculations. Indeed, the integral equation we derive for the atom-dimer scattering length and solve by restricting the dimer relative motion to the ground state, gives values in remarkable agreement with the exact scattering length values for all fermion mass ratios. This remarkable agreement also holds true for the dimer-dimer scattering length, except for equal fermion masses where our restricted procedure gives a value slightly larger than the accepted one ($0.64a_d$ instead of $0.60a_d$). All this proves that the scattering of a cold-atom dimer with an atom or another dimer is essentially controlled by the dimer relative-motion ground state, a physical result not obvious at first., Comment: 11 pages, 8 figures. Published in Annals of Physics

Among the n-type metal oxide materials used in the planar perovskite solar cells, zinc oxide (ZnO) is a promising candidate to replace titanium dioxide (TiO2) due to its relatively high electron mobility, high transparency, and versatile nanostructures. Here, we present the application of low temperature solution processed ZnO/Al-doped ZnO (AZO) bilayer thin film as electron transport layers (ETLs) in the inverted perovskite solar cells, which provide a stair-case band profile. Experimental results revealed that the power conversion efficiency (PCE) of perovskite solar cells were significantly increased from 12.25 to 16.07% by employing the AZO thin film as the buffer layer. Meanwhile, the short-circuit current density (Jsc), open-circuit voltage (Voc), and fill factor (FF) were improved to 20.58 mA/cm2, 1.09V, and 71.6%, respectively. The enhancement in performance is attributed to the modified interface in ETL with stair-case band alignment of ZnO/AZO/CH3NH3PbI3, which allows more efficient extraction of photogenerated electrons in the CH3NH3PbI3 active layer. Thus, it is demonstrated that the ZnO/AZO bilayer ETLs would benefit the electron extraction and contribute in enhancing the performance of perovskite solar cells.

Microscopic Imaging Ellipsometry is an optical technique that uses an objective and sensing procedure to measure the ellipsometric parameters {\Psi} and {\Delta} in the form of microscopic maps. This technique is well known for being non-invasive and label-free. Therefore it can be used to detect and characterize biological species without any impact. In this work MIE was used to measure the optical response of dried Streptococcus mutans cells on a glass substrate. The ellipsometric {\Psi} and {\Delta} maps were obtained with Optrel Multiskop system for specular reflection in the visible range ({\lambda}= 450nm -750nm). The {\Psi} and {\Delta} images at 500nm, 600nm, and 700nm were analyzed using three different theoretical models with single-bounce, two-bounce, and multi-bounce light paths to obtain the optical constants and height distribution. The obtained images of the optical constants show different aspects when comparing the single-bounce analysis with the two-bounce or multi-bounce analysis in detecting S. mutans samples. Furthermore, the height distributions estimated by two-bounce and multi-bounce analysis of S. mutans samples were in agreement with the thickness values measured by AFM, which implies that the two-bounce and multi-bounce analysis can provide information complementary to that obtained by single-bounce light path., Comment: Keywords: imaging ellipsometry, streptococcus mutans, biosensing, bacterial cells

It is theoretically demonstrated that the figure of merit ($ZT$) of quantum dot (QD) junctions can be significantly enhanced when the degree of degeneracy of the energy levels involved in electron transport is increased. The theory is based on the the Green-function approach in the Coulomb blockade regime by including all correlation functions resulting from electron-electron interactions associated with the degenerate levels ($L$). We found that electrical conductance ($G_e$) as well as electron thermal conductance ($\kappa_e$) are highly dependent on the level degeneracy ($L$), whereas the Seebeck coefficient ($S$) is not. Therefore, the large enhancement of $ZT$ is mainly attributed to the increase of $G_e$ when the phonon thermal conductance ($\kappa_{ph}$) dominates the heat transport of QD junction system. In the serially coupled double-QD case, we also obtain a large enhancement of $ZT$ arising from higher $L$. Unlike $G_e$ and $\kappa_e$, $S$ is found almost independent on electron inter-dot hopping strength., Comment: typos corrections

The nonlinear electron and heat currents of quantum dot molecules (QDMs) under a temperature bias are theoretically investigated, including all correlation functions arising from electron Coulomb interactions in QDMs. Unlike the case of double QDs, the maximum efficiency of serially coupled triple QDs (SCTQD) occurs in the orbital depletion regime owing to the interdot Coulomb blockade. The electron current in SCTQD shows a bipolar oscillatory behavior with respect to the variation of QD energy levels, whereas the heat current does not show such a behavior. This is mainly attributed to thermal-induced bias. In addition, we illustrate how the efficiency of SCTQD is influenced by the external load resistance, and phonon heat flow. Finally, a direction-dependent electron current driven by a temperature bias has been demonstrated for a SCTQD with staircase-like energy levels., Comment: 8 pages and 9 figures. arXiv admin note: substantial text overlap with arXiv:1601.00812

Using the composite boson (coboson) many-body formalism, we determine under which conditions "trion-polariton" can exist. Dipolar attraction can bind an exciton and an electron into a trion having an energy well separated from the exciton energy. Yet, the existence of long-lived "trion-polariton" is a priori implausible not only because the photon-trion coupling, which scales as the inverse of the sample volume, is vanishingly small, but mostly because this coupling is intrinsically "weak". Here, we show that a moderately dense Fermi sea renders its observation possible: on the pro side, the Fermi sea overcomes the weak coupling by pinning the photon to its momentum through Pauli blocking, it also overcomes the dramatically poor photon-trion coupling by providing a volume-linear trion subspace to which the photon is coherently coupled. On the con side, the Fermi sea broadens the photon-trion resonance due to the fermionic nature of trions and electrons, it also weakens the trion binding by blocking electronic states relevant for trion formation. As a result, the proper way to observe this novel polariton is to use doped semiconductor having long-lived electronic states, highly-bound trion and Fermi energy as large as a fraction of the trion binding energy., Comment: 6 pages, 3 figures

Using the composite boson many-body formalism that takes single-exciton states rather than free carrier states as a basis, we derive the integral equation fulfilled by the exciton-exciton effective scattering from which the role of fermion exchanges can be unraveled. For excitons made of $(\pm1/2)$-spin electrons and $(\pm3/2)$-spin holes, as in GaAs heterostructures, one major result is that most spin configurations lead to brightness-conserving scatterings with equal amplitude $\Delta$, in spite of the fact that they involve different carrier exchanges. A brightness-changing channel also exists when two opposite-spin excitons scatter: dark excitons $(2,-2)$ can end either in the same dark states with an amplitude $\Delta_e$, or in opposite-spin bright states $(1,-1)$, with a different amplitude $\Delta_o$, the number of carrier exchanges being even or odd respectively. Another major result is that these amplitudes are linked by a striking relation, $\Delta_e+\Delta_o=\Delta$, which has decisive consequence for exciton Bose-Einstein condensation. Indeed, this relation leads to the conclusion that the exciton condensate can be optically observed through a bright part only when excitons have a large dipole, that is, when the electrons and holes are well separated in two adjacent layers., Comment: 8 pages, 4 figures

We derive the scattering length of composite bosons (cobosons) within the framework of the composite boson many-body formalism that uses correlated-pair states as a basis, instead of free fermion states. The integral equation constructed from this physically relevant basis makes transparent the role of fermion exchange in the coboson-coboson effective scattering. Three potentials used for Cooper pairs, fermionic-atom dimers, and semiconductor excitons are considered. While the s-wave scattering length for the BCS-like potential is just equal to its Born value, the other two are substantially smaller. For fermionic-atom dimers and semiconductor excitons, our results, calculated within a restricted correlated-pair basis, are in good agreement with those obtained from procedures numerically more demanding. We also propose model coboson-coboson scatterings that are separable and thus easily workable, and that produce scattering lengths which match quantitatively well with the numerically-obtained values for all fermion mass ratios. These separable model scatterings can facilitate future works on many-body effects in coboson gases., Comment: 10 pages, 6 figures

We use Richardson-Gaudin exact equations to derive the ground-state energy of $N$ composite bosons (cobosons) interacting via a potential which acts between fermion pairs having zero center-of-mass momentum, that is, a potential similar to the reduced BCS potential used in conventional superconductivity. Through a density expansion, we show that while, for 2D systems, the $N$-coboson correlation energy undergoes a surprising cancellation which leaves the interaction part with a $N(N-1)$ dependence only, such a cancellation does not exist in 1D, 3D, and 4D systems --- which corresponds to 2D parabolic traps --- nor when the cobosons interact via a similar short-range potential but between pairs having an arbitrary center-of-mass momentum. This shows that the previously-found cancellation which exists for the Cooper-pair correlation energy results not only from the very peculiar form of the reduced BCS potential, but also from a quite mysterious dimensionality effect, the density of states for Cooper pairs feeling the BCS potential being essentially constant, as for 2D systems., Comment: 9 pages, 1 figure; accepted by Phys. Rev. A

The transport of electrons through serially coupled quantum dot molecules (SCQDM) is investigated theoretically for application as an energy harvesting engine (EHE), which converts thermal heat to electrical power. We demonstrate that the charge current driven by a temperature bias shows bipolar oscillatory behavior with respect to gate voltage due to the unbalance between electrons and holes, which is different from the charge current driven by an applied bias. In addition, we reveal a Lenz's law between the charge current and the thermal induced voltage. The efficiency of EHE is higher for SCQDM in the orbital depletion situation rather than the orbital filling situation, owing to the many-body effect. The EHE efficiency is enhanced with increasing temperature bias, but suppressed as the electron hopping strength reduces. The fluctuation of QD energy levels at different sites also leads to a reduction of EHE efficiency. Finally, we demonstrate direction-dependent charge currents driven by the temperature bias for application as a novel charge diode., Comment: 6 pages and 8 figures

Graphene nanoribbon quantum dot qubits have been proposed as promising candidates for quantum computing applications to overcome the spin-decoherence problems associated with typical semiconductor (e.g. GaAs) quantum dot qubits. We perform theoretical studies of the electronic structures of graphene nanoribbon quantum dots by solving the Dirac equation with appropriate boundary conditions. We then evaluate the exchange splitting based on an unrestricted Hartree-Fock method for the Dirac particles. The electronic wave function and long-range exchange coupling due to the Klein tunneling and the Coulomb interaction are calculated for various gate configurations. It is found that the exchange coupling between qubits can be significantly enhanced by the Klein tunneling effect. The implications of our results for practical qubit construction and operation are discussed.

Unlike the Coulomb potential that acts between all semiconductor carriers, the potential commonly used for BCS superconductors and cold atom gases acts between different fermion species only, these species differing by their spin or hyperfine index. The coboson formalism we here develop evidences that such composite bosons interact through fermion exchange only, thus rendering the structure of the Shiva diagrams that visualize their many-body effects far simpler. A separable potential is used to obtain analytical results for the $N$-coboson normalization factor and the $N$-coboson ground-state energy within the Born approximation, in terms of the Born dimer-dimer scattering length. This formalism opens the route toward approaching complex many-body effects, such as Bose-Einstein condensation, through a new perspective., Comment: 11 pages, 11 figures

A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the third periodic direction. This approach will significantly reduce the number of the basis and therefore is computationally efficient for the diagonalization of the Kohn-Sham Hamiltonian. For 1D systems, B-spline polynomials are particularly useful and efficient in two-dimensional spatial integrations involved in the calculations because of their absolute localization. Moreover, B-splines are not associated with atomic positions when the geometry structure is optimized, making the geometry optimization easy to implement. With such a basis set we can directly calculate the total energy of the isolated system instead of using the conventional supercell model with artificial vacuum regions among the replicas along the two non-periodic directions. The spurious Coulomb interaction between the charged defect and its repeated images by the supercell approach for charged systems can also be avoided. A rigorous formalism for the long-range Coulomb potential of both neutral and charged 1D systems under the mixed basis scheme will be derived. To test the present method, we apply it to study the infinite carbon-dimmer chain, graphene nanoribbon, carbon nanotube and positively-charged carbon-dimmer chain. The resulting electronic structures are presented and discussed in details., Comment: 21 pages, 5 figures. arXiv admin note: text overlap with arXiv:1406.4960

We propose a compact perturbative approach that reveals the physical origin of the singularity occurring in the density dependence of correlation energy: like fermions, elementary bosons have a singular correlation energy which comes from the accumulation, through Feynman "bubble" diagrams, of the same non-zero momentum transfer excitations from the free particle ground state, that is, the Fermi sea for fermions and the Bose-Einstein condensate for bosons. This understanding paves the way toward deriving the correlation energy of composite bosons like atomic dimers and semiconductor excitons, by suggesting Shiva diagrams that have similarity with Feynman "bubble" diagrams, the previous elementary boson approaches, which hide this physics, being difficult to do so., Comment: 16 pages, 22 figures

We derive the ground-state energy of $N$ composite bosons made of fermion pairs using the recently developed composite boson many-body formalism. We concentrate on the $N$-pair energy linear in density. We show that the scattering relevant for scattering length contains not only direct and exchange interaction scatterings but also the dimensionless "Pauli scattering" for fermion exchange in the absence of fermion-fermion interaction. Numerical resolution of the resulting "ladder" integral equation for fermions interacting through long-range Coulomb forces --- which act as effective repulsion between excitons made of same-spin electrons and same-spin holes --- shows that the prefactor of the $N$-exciton energy linear in density is substantially decreased from its Born approximation value, $13\pi/3$, by a factor $\simeq0.38$ for equal electron and hole effective masses. Interestingly, this factor goes to zero when the hole mass goes to infinity, making the triplet-exciton gas unstable in this limit., Comment: 5 pages, 2 figures

The quantum interference and orbital filling effects on the thermoelectric (TE) properties of quantum dot molecules with high figure of merit are illustrated via the full solution to the Hubbard- Anderson model in the Coulomb blockade regime. It is found that under certain condition in the triangular QD molecule (TQDM), destructive quantum interference (QI) can occur, which leads to vanishing small electrical conductance, while the Seebeck coefficient is modified dramatically. When TQDM is in the charge localization state due to QI, the Seebeck coefficient is seriously suppressed at low temperature, but highly enhanced at high temperature. Meanwhile, the behavior of Lorenz number reveals that it is easier to block charge transport via destructive QI than the electron heat transport at high temperatures. The maximum power factor (PF) in TQDM occurs at full-filling condition. Nevertheless, low-filling condition is preferred for getting maximum PF in serially coupled triple QDs in general. In double QDs, the maximum PF can be achieved either with orbital-depletion or orbital-filling as a result of electron-hole symmetry. Our theoretical work provides a useful guideline for advancing the nanoscale TE technology., Comment: 7 pages, 8 figures and errors correction

The thermoelectric properties of quantum dot arrays (QDAs) embedded in nanowires connected to electrodes are studied theoretically in the Coulomb blockade regime. A Hurbbard-Anderson model is used to simulate the electronic contribution to thermoelectric proper- ties of a QDA junction system. The electrical conductance, Seebeck coefficient, and electron thermal conductance are calculated by both the Keldysh Green function method and the mean-field approach. The phonon thermal conductivities are calculated by using the equation of phonon radiative transfer method. In the Coulomb blockade regime the electron thermal conductance is much smaller than the phonon thermal conductance. Therefore, the optimal figure of merit (ZT) can be enhanced by increasing thermal power and decreasing phonon thermal conductance simultaneously. We found that it is possible to obtain ZT value of InGaAs/GaAs QDAs embedded in nanowires larger than one at room temperature., Comment: 6 pages, 6 figures and some corrections

We study the charge transport properties of triangular quantum dot molecule (TQDM) connected to metallic electrodes, taking into account all correlation functions and relevant charging states. The quantum interference (QI) effect of TQDM resulting from electron coherent tunneling between quantum dots is revealed and well interpreted by the long distance coherent tunneling mechanism. The spectra of electrical conductance of TQDM with charge filling from one to six electrons clearly depict the many-body and topological effects. The calculated charge stability diagram for conductance and total occupation numbers match well with the recent experimental measurements. We also demonstrate that the destructive QI effect on the tunneling current of TQDM is robust with respect to temperature variation, making the single electron QI transistor feasible at higher temperatures.

We have developed an efficient numerical method to investigate light scattering from plasmonic nanospheres on a substrate covered by a shell, based on the half-space Greens function approach. We use this method to study optical scattering from DNA molecules attached to metallic nanoparticles on a substrate and compare with experiment. We obtain fairly good agreement between theoretical predictions and the measured ellipsometric spectra. The metallic nanoparticles were used to detect the binding with DNA molecules in a microfluidic setup via spectroscopic ellipsometry (SE), and a detectable change in ellipsometric spectra was found when DNA molecules are captured on Au nanoparticles surface. Our theoretical simulation indicates that the coverage of Au nanosphere by a submonolayer of DNA molecules, which is modeled by a thin layer of dielectric material, can indeed lead to a small but detectable change in ellipsometric spectra. Our studies demonstrated the ultra-sensitive capability of SE for sensing submonolayer coverage of DNA molecules on Au nanospheres.