We investigate the influence of slab thickness on the electronic structure of the Si(100)-p(2x2) surface in density functional theory (DFT) calculations, considering both density of states and band structure. Our calculations, with slab thicknesses of up to 78 atomic layers, reveal that the slab thickness profoundly affects the surface band structure, particularly the dangling bond states of the silicon dimers near the Fermi level. We find that, to precisely reproduce the surface bands, the slab thickness needs to be large enough to completely converge the bulk bands in the slab. In case of the Si(100) surface, the dispersion features of the surface bands, such as the band shape and width, converge when the slab thickness is larger than 30 layers. Complete convergence of both the surface and bulk bands in the slab is only achieved when the slab thickness is greater than 60 layers.
Semiconductor surfaces were divided into charge categories, i.e. surface acceptor, donor and neutral ones that are suitable for simulations of their properties within a slab model. The potential profiles, close to the charged surface states, accounting for explicit dependence of the point defects energy, were obtained. A termination charge slab model was formulated and analyzed proving that two control parameters of slab simulations exist: the slope and curvature of electric potential profiles which can be translated into a surface and volumetric charge density. The procedures of slab model pa…
It is investigated that the lateral shifts of the ballistic electrons transmitted through a semiconductor quantum slabs can be negative as well as positive, which are analogous to the anomalous lateral shifts of the transmitted light beam through a dielectric slab. The necessary condition for the shift to be negative is advanced. It is shown that the lateral shifts depend not only on the structure parameters of semiconductor quantum slab, but also on the incidence angle and the incident energy. Numerical calculations further indicate that the lateral shifts can be tuned from negative to positi…
The formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy is in error, in the context of calculations which used different methods to study the bulk and slab systems. We show here that this result is equally relevant for state-of-the-art computational methods which carefully treat bulk and slab systems in the same way. Here we compare different approaches, and present a solution to the problem that eliminates the di…
We present evidence of strong Shubnikov-de-Haas magnetoresistance oscillations in a polarization-doped degenerate three-dimensional electron slab in an Al$_{x}$Ga$_{1-x}$N semiconductor system. The degenerate free carriers are generated by a novel technique by grading a polar alloy semiconductor with spatially changing polarization. Analysis of the magnetotransport data enables us to extract an effective mass of $m^{\star}=0.19 m_{0}$ and a quantum scattering time of $τ_{q}= 0.3 ps$. Analysis of scattering processes helps us extract an alloy scattering parameter for the Al$_{x}$Ga$_{1-x}$N mat…
In the context of photoelectron spectroscopy, the $GW$ approach has developed into the method of choice for computing excitation spectra of weakly correlated bulk systems and their surfaces. To employ the established computational schemes that have been developed for three-dimensional crystals, two-dimensional systems are typically treated in the repeated-slab approach. In this work we critically examine this approach and identify three important aspects for which the treatment of long-range screening in two dimensions differs from the bulk: (1) anisotropy of the macroscopic screening (2) $\ma…
A full band-structure ab initio calculation of the degree of spin polarization (DSP) in stressed bulk Si and bulk GaAs is reported. For Si, we found that compressive stress causes the DSP signal peak to decrease slightly in magnitude and to shift to higher energies.
On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable mechanical and electronic behaviors of this material. In addition, the occurrence and strength of quantum confinement of charge carriers in a composition of silicon crystal nano slabs (SiNSs) embedded in hydrogenated a-Si (a-Si:H) semiconductor are studied. It is shown that the strongest confinement effect happens for Si slabs limited in [100] direction. The …
High radiative efficiency in moderately doped n-InP results in the transport of holes dominated by photon-assisted hopping, when radiative hole recombination at one spot produces a photon, whose interband absorption generates another hole, possibly far away. Due to "heavy tails" in the hop probability, this is a random walk with divergent diffusivity (process known as the Levy flight). Our key evidence is derived from the ratio of transmitted and reflected luminescence spectra, measured in samples of different thicknesses. These experiments prove the non-exponential decay of the hole concentra…
We demonstrate on the basis of ab initio simulations how passivated semiconductor surfaces can be exploited to study bulklike interaction properties and wave functions of magnetic impurities on the atomic scale with conventional and spin-polarized scanning tunneling microscopy. By applying our approach to the case of $3d$ transition metal impurities close to the H/Si$(111)$ surface, we show exemplarily that their wave functions in Si are less extended than for Mn in GaAs, thus obstructing ferromagnetism in Si. Finally, we discuss possible applications of this method to other dilute magnetic se…
A theory for longitudinal (T1) and transverse (T2) electron spin coherence times in zincblende semiconductor quantum wells is developed based on a non-perturbative nanostructure model solved in a fourteen-band restricted basis set. Distinctly different dependences of coherence times on mobility, quantization energy, and temperature are found from previous calculations. Quantitative agreement between our calculations and measurements is found for GaAs/AlGaAs, InGaAs/InP, and GaSb/AlSb quantum wells.
Analytical formulas for thermoelectric figure of merit and power factor are derived based on the one-band model. We find that there is a direct relationship between the optimum figures of merit and the optimum power factors of semiconductors despite of the fact that the two quantities are generally given by different values of chemical potentials. By introducing a dimensionless parameter consisting of optimum power factor and lattice thermal conductivity (without electronic thermal conductivity), it is possible to unify optimum figures of merit of both bulk and low-dimensional semiconductors i…
We discuss peculiarities of bulk and surface polaritons propagating in a composite magnetic-semiconductor superlattice influenced by an external static magnetic field. Three particular configurations of magnetization, namely the Voigt, polar and Faraday geometries are considered. In the long-wavelength limit, involving the effective medium theory, the proposed superlattice is described as an anisotropic uniform medium defined by the tensors of effective permittivity and effective permeability. The study is carried out in the frequency band where the characteristic resonant frequencies of the u…
Coherent oscillations associated with spin precessions were observed in ultrafast optical experiments on ferromagnetic (Ga,Mn)As films. Using a complete theoretical description of the processes by which light couples to the magnetization, values for the exchange and anisotropy constants were obtained from the field-dependence of the magnon frequencies and the oscillation-amplitude ratios. Results reveal a relatively large negative contribution to the energy due to surface anisotropy leading to excitations that are a mixture of bulk waves and surface modes.
With ab initio codes that employ three-dimensional periodic boundary conditions, the slab-and-vacuum model has proven invaluable for the derivation of energetic, atomistic, and electronic properties of materials. Within this approach, polar and nonpolar slabs require different levels of treatment, as any polar instability must be compensated on a case-by-case basis in the former. This article proposes an efficient algorithm based on isometries to identify whether a slab with the given surface orientation would be intrinsically polar, and if not, to obtain information on where to cleave the bul…
It is demonstrated that the effect of coexistence of bulk and surface polaritons within the same frequency band and wavevector space can be achieved in a magnetic-semiconductor superlattice providing a conscious choice of characteristic resonant frequencies and material fractions of the structure's underlying components as well as geometry of the external static magnetic field. The study is based on the effective medium theory which is involved to calculate dispersion characteristics of the long-wavelength electromagnetic modes of ordinary and extraordinary bulk polaritons and hybrid EH and HE…
It is demonstrated that the nearest neighbor Mn pair on the GaAs (001) surface has a lower energy for the [-110] direction comparing to the [110] case. According to the group theory and the Luttinger's method of invariants, this specific Mn distribution results in bulk uniaxial in-plane and out-of-plane anisotropies. The sign and magnitude of the corresponding anisotropy energies determined by a perturbation method and ab initio computations are consistent with experimental results.
We show that a slab of a three-dimensional inversion-symmetric higher-order topological insulator (HOTI) in class A is a 2D Chern insulator, and that in class AII is a 2D $Z_2$ topological insulator. We prove it by considering a process of cutting the three-dimensional inversion-symmetric HOTI along a plane, and study the spectral flow in the cutting process. We show that the $Z_4$ indicators, which characterize three-dimensional inversion-symmetric HOTIs in classes A and AII, are directly related to the $Z_2$ indicators for the corresponding two-dimensional slabs with inversion symmetry, i.e.…
Spin relaxation time of conduction electrons through the Elliot-Yafet, D'yakonov-Perel and Bir-Aronov-Pikus mechanisms is calculated theoretically for bulk GaAs, GaSb, InAs and InSb of both $n$- and $p$-type. Relative importance of each spin relaxation mechanism is compared and the diagrams showing the dominant mechanism are constructed as a function of temperature and impurity concentrations. Our approach is based upon theoretical calculation of the momentum relaxation rate and allows understanding of the interplay between various factors affecting the spin relaxation over a broad range of te…
TiO2 is a technologically important material. In particular, its anatase polymorph plays a major role in photocatalysis, which can also accommodate charged and neutral vacancies. There is, however, scant theoretical work on the vacancy charge and associated diffusion from surface to subsurface and bulk in the literature. Here, we aim to understand +2 charge and neutral vacancy diffusion on anatase (101) surface using 72 and 216 atoms surface slabs employing a semi-local density functional and the Hubbard model. The activation-relaxation technique nouveau (ARTn) coupled with Quantum Espresso is…
We examine thin films of two simple metals (aluminum and lithium) in the stabilized jellium model, a modification of the regular jellium model in which a constant potential is added inside the metal to stabilize the system for a given background density. We investigate quantum-size effects on the surface energy and the work function. For a given film thickness we also evaluate the density yielding energy stability, which is found to be slightly higher than the equilibrium density of the bulk system and to approach this value in the limit of thick slabs. A comparison of our self-consistent calc…
The equivalent circuit simulation of random resistors-capacitors (R-C) net, modified to include large capacitors interfacing between the random R-C bulk and the electrode surface, shows an enhancement of 3 orders of magnitude of the apparent real dielectric constant at low frequencies upon an introduction of resistors percolating paths in the bulk. The appearance of the bulk R-percolating paths can represent the photo-generated high conductivity state of semiconductors bulk, an effect supported by the experimental observation that, in parallel with the photo-enhancement of the real dielectric …
Although free electron models have been established in order to capture the essential physics of interfacial and bulk properties in metals, some issues still remain regarding the application of free electron models to thin metal films. One of the issues relates to whether the geometric edge coincides with the potential edge in order to satisfy the charge neutrality condition when the potential profile is modeled as a rectangular potential well. We show that they coincide by rigorously taking into account the quantization effect arising from electron confinement in a thin metal slab. As a resul…
A new approach utilising the concept of ionic charge theory has been used to explain the inherent properties such as lattice thermal conductivity and bulk modulus of 3,5 and 2,6 semiconductors. The lattice thermal conductivity of these semiconductors exhibit a linear relationship when plotted on a log scale against the nearest neighbour distance but fall on two straight lines according to the product of the ionic charge of the compounds. On the basis of this result a simple relationship of lattice thermal conductivity with bulk modulus is proposed and used to estimate the bulk modulus of these…
In systems with broken inversion symmetry spin-orbit coupling (SOC) yields a Rashba-type spin splitting of electronic states, manifested in a k-dependent splitting of the bands. While most research had previously focused on 2D electron systems, recently a three-dimensional (3D) form of such Rashba-effect was found in a series of bismuth tellurohalides. Whereas these materials exhibit a very large spin-splitting, they lack an important property concerning functionalization, namely the possibility to switch or tune the spin texture. This limitation can be overcome in a new class of functional ma…
The Kroemer model for the Gunn effect in a circular geometry (Corbino disks) has been numerically solved. The results have been interpreted by means of asymptotic calculations. Above a certain onset dc voltage bias, axisymmetric pulses of the electric field are periodically shed by an inner circular cathode. These pulses decay as they move towards the outer anode, which they may not reach. As a pulse advances, the external current increases continuously until a new pulse is generated. Then the current abruptly decreases, in agreement with existing experimental results. Depending on the bias, m…
Recombination of minority carriers in heavily doped n-InP wafers has been investigated using spectral and time-resolved photoluminescence at different temperatures. Studies of the transmitted luminescence were enabled by the partial transparency of the samples due to the Moss-Burstein effect. Temporal evolution of the transmitted luminescence shows virtually no effect of surface recombination but is strongly influenced by photon recycling. Temperature dependence of the decay time suggests Auger recombination as the dominant non-radiative process at room temperature. Radiative quantum efficienc…
We have theoretically examined the size dependence of the equilibrium lattice constant of nanocrystals of Si, GaAs and CdSe. While deviations from the bulk lattice constant are as large as 1-2% for unpassivated nanocrystals of Si, the deviations drop to ~ 0.3%-0.4% once the surfaces are passivated. Inspite of the fact that the average equilibrium bond-lengths are bulk-like, we find that the nearest-neighbor bond-length exhibits an unusual strain profile with bulk like bond-lengths in the core and shorter (~ 1%) bonds at the surface.
The density of trap states in the bandgap of semiconducting organic single crystals has been measured quantitatively and with high energy resolution by means of the experimental method of temperature-dependent space-charge-limited-current spectroscopy (TD-SCLC). This spectroscopy has been applied to study bulk rubrene single crystals, which are shown by this technique to be of high chemical and structural quality. A density of deep trap states as low as ~ 10^{15} cm^{-3} is measured in the purest crystals, and the exponentially varying shallow trap density near the band edge could be identifie…
The coherent manipulation of excitons in bulk semiconductors via the lattice degrees of freedom is key to the development of acousto-optic and acousto-excitonic devices. Wide-bandgap transition metal oxides exhibit strongly bound excitons that are interesting for applications in the deep-ultraviolet, but their properties have remained elusive due to the lack of efficient generation and detection schemes in this spectral range. Here, we perform ultrafast broadband deep-ultraviolet spectroscopy on anatase TiO$_2$ single crystals at room temperature, and reveal a dramatic modulation of the excito…
The inclusion of the global effects of semiconductor doping poses a unique challenge for first-principles simulations, because the typically low concentration of dopants renders an explicit treatment intractable. In systems which do not display long-range band bending, a satisfactory remedy is offered by the use of "pseudoatoms", with a fractional nuclear charge matching the bulk doping concentration. However, this alone is not always sufficient for charged surfaces, where the width of the space-charge region (SCR) often exceeds realistic supercell dimensions. One generalization of the pseudoa…
Extraordinary dispersion features of both bulk and surface polaritons in a finely-stratified magnetic-semiconductor structure which is under an action of an external static magnetic field in the Voigt geometry are discussed in this letter. It is shown that the conditions for total overlapping dispersion regions of simultaneous existence of bulk and surface polaritons can be reached providing a conscious choice of the constitutive parameters and material fractions for both magnetic and semiconductor subsystems.
Lattice constants and bulk moduli of eleven cubic III-V semiconductors are calculated using an ab initio scheme. Correlation contributions of the valence electrons, in particular, are determined using increments for localized bonds and for pairs and triples of such bonds; individual increments, in turn, are evaluated using the coupled cluster approach with single and double excitations. Core-valence correlation is taken into account by means of a core polarization potential. Combining the results at the correlated level with corresponding Hartree-Fock data, we obtain lattice constants which ag…
We present ab initio density functional calculations that show P (Al) dopant atoms in small hydrogen-terminated Si crystals to be negatively (positively) charged. These signs of the dopant charges are reversed relative to the same dopants in bulk Si. We predict this novel reversal of the dopant charge (and electronic character of the doping) to occur at crystal sizes of order 100 Si atoms. We explain it as a result of competition between fundamental principles governing charge transfer in bulk semiconductors and molecules and predict it to occur in nanocrystals of most semiconductors.
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or adsorbent is charged, a jellium counter charge is applied to maintain overall neutrality, but the interaction of the artificially repeated charges has to be corrected, both in the total energy and in the one-electron eigenvalues and eigenstates. This becomes paramount in slab or wire calculations, where the jellium counter charge may induce spurious states in the vacuum. We present here a self-consiste…
Charge traps in the semiconductor bulk (bulk charge traps) make it difficult to predict the electric field within wide-bandgap semiconductors. The issue is the daunting number of bulk charge-trap candidates which means the treatment of bulk charge traps is generally qualitative or uses generalized models that do not consider the trap's particular electronic structure. The electric field within a wide-bandgap semiconductor is nonetheless a crucial quantity in determining the operation of semiconductor devices and the performance of solid-state single-photon emitters embedded within the semicond…
We describe a theory on photo-thermoelectric properties of a semiconductor, which include photo-conductivity, photo-Seebeck coefficient, and photo-Hall effect. We demonstrate that these properties provide a powerful tool for the study of carrier transport in semiconductors. Even though photo-carrier generation is a complicated process which often prohibits quantitative analysis as their species or numbers are not known. Using bulk samples seems even less likely as the photo-carrier only affect a thin layer. Our method will allow researchers to bypass these difficulties, to use only measured pr…
We present a comprehensive ab initio study of structural, electronic, lattice dynamical and electron-phonon coupling properties of the Bi(111) surface within density functional perturbation theory. Relativistic corrections due to spin-orbit coupling are consistently taken into account. As calculations are carried out in a periodic slab geometry, special attention is given to the convergence with respect to the slab thickness. Although the electronic structure of Bi(111) thin films varies significantly with thickness, we found that the lattice dynamics of Bi(111) is quite robust and appears con…
A hidden bulk polymorph governs charge transport dimensionality in an organic semiconductor
University of Bologna（博洛尼亚大学）；Grenoble Alpes University, CNRS, Grenoble INP, Institut Néel（格勒诺布尔阿尔卑斯大学、法国国家科学研究中心、格勒诺布尔理工学院、内埃尔研究所）；Institute of Solid State Physics, Graz University of Technology（格拉茨工业大学固体物理研究所）；Max Planck Institute for Polymer Research（马克斯·普朗克聚合物研究所）；Ca' Foscari University of Venice（威尼斯卡福斯卡里大学）；Utrecht University（乌得勒支大学）；Leiden University（莱顿大学）
Thermoelectrics are promising to address energy issues but their exploitation is still hampered by low efficiencies. So far, much improvement has been achieved by reducing the thermal conductivity but less by maximizing the power factor. The latter imposes apparently conflicting requirements on the band structure: a narrow energy distribution and a low effective mass. Quantum confinement in nanostructures or the introduction of resonant states were suggested as possible solutions to this paradox but with limited success. Here, we propose an original approach to fulfill both requirements in bul…
Crossing and anti-crossing effects in dispersion characteristics of both bulk and surface polaritons in a magnetic-semiconductor superlattice influenced by an external static magnetic field being in the Faraday geometry are discussed. The bulk polaritons are classified as eigenwaves with right-handed and left-handed elliptically polarized states, whereas the surface polaritons are considered as hybrid modes having a predominant effect of either magnetic or semiconductor subsystem, and distinctions in dispersion characteristics of such polaritons are revealed involving the concept of critical p…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the system is described as a truly semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach. The versatility of the method is demonstrated with several applications to surface physics and chemistry problems that are inherently difficult to address properly with the sl…
Total energies, electronic structure, surface energies, polarization, potentials and charge densities were studied for slabs of BaTiO_3 using the Linearized Augmented Plane Wave (LAPW) method. The depolarization field inhibits ferroelectricity in the slabs, and the macroscopic field set up across a ferroelectric slab is sufficient to cause electronic states to span the gap and give a metallic band structure, but the band shifts are not rigid and O p states tend to pile up at the Fermi level. There are electronic surface states, especially evident on TiO_2 surfaces. The dangling bonds bond back…
Linearized augmented plane wave (LAPW) calculations are performed for periodic (001) and (111) slabs of BaTiO$_3$ to understand the effects of surfaces on ferroelectric BaTiO$_3$. The (111) slab is found to be much less stable than the (001) slab. The average surface energies are respectively 3700 erg/cm$^2$ and 1600 erg/cm$^2$. The depolarization field is sufficiently large in the ideal unrelaxated slab to completely inhibit the ferroelectric instability. No mid-gap surface states are evident, but there are surface states in the upper gap in the unrelaxed slab and at the top of the valence ba…
A new diluted magnetic semiconductor system, (Sr3La2O5)(Zn1-xMnx)2As2, has been synthesized and characterized. 10% Mn substitution for Zn in bulk form (Sr3La2O5)Zn2As2 results in a ferromagnetic ordering below Curie temperature, TC ~ 40 K. (Sr3La2O5)(Zn1-xMnx)2As2 has a layered crystal structure identical to that of 32522-type Fe based superconductors, and represents the fifth DMS family that has a direct counterpart among the FeAs high temperature superconductor families.
Electron spin dynamics in intrinsic bulk Indium Phosphide (InP) semiconductor is studied by time resolved pump probe reflectivity (TRPPR) technique using the co- and counter-circularly polarized femtosecond pulses at room temperature and 70 K. The reflectivity change from bleaching into absorption is observed with increasing pump photon energy, which can be explained in terms of the spin sensitive band filling and band gap renormalization effects. Density dependence of electron spin relaxation time shows similar tendency at room temperature and 70 K. With increasing carrier density, the electr…
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of the electrostatic potential in the bulk and vacuum regions. Calculated E(Slab) show very good agreements with experiments. For example, we have E(Slab)=2.91 for MgO, in agreement with the experimental value E(Experiment)=2.96. This is in contrast to E(RPA)=2.37, which is calculated in the random-phase approximation for the bulk MgO in QSGW. After we explain …
We present electron energy-loss spectroscopic measurements of potassium (K) intercalated tungsten diselenide (WSe2). After exposure of pristine WSe2 films to potassium, we observe a charge carrier plasmon excitation at about 0.97 eV, which indicates a semiconductor to metal transition. Our data signal the formation of one particular doped K-WSe2 phase. A Kramers-Kronig analysis (KKA) allows the determination of the dielectric function and to estimate the composition of about K0.6WSe2. Momentum dependent measurements reveal a substantial plasmon dispersion to higher energies.
We investigate the bulk band structures and the surface states of Bi2Se3 and Bi2Te3 topological insulators using first-principles many-body perturbation theory based on the GW approximation. The quasiparticle self-energy corrections introduce significant changes to the bulk band structures, while their effect on the band gaps is opposite in the band-inversion regime compared to the usual situation without band inversion. Parametrized "scissors operators" derived from the bulk studies are then used to investigate the electronic structure of slab models which exhibit topologically protected surf…
A non-destructive optical technique described in this paper is an effective new tool for the investigation of defects in semiconductors. The basic instrument for this technique---a mid-IR-laser microscope---being sensitive to accumulations of free carriers enables the study of both accumulations of electrically-active defects or impurities in bulk semiconductors and doped domains in semiconductor structures. The optical beam induced scattering mode of this microscope is designed for the investigation of recombination-active defects but unlike EBIC it requires neither Schottky barrier or p--n j…
We report the synthesis and characterization of bulk form diluted magnetic semiconductors Ba(Zn1-2xMnxCox)2As2 (0 <= x <= 0.15) with a crystal structure identical to that of 122-type Fe-based superconductors. Mn and Co co-doping into the parent compound BaZn2As2 results in a ferromagnetic ordering below TC ~ 80 K. Hall effect measurements indicate that the carrier are n-type with the density of ~10^17/cm3. The common crystal structure and excellent lattice matching between the p-type ferromagnetic (Ba1-yKy)(Zn1-xMnx)2As2, the n-type ferromagnetic Ba(Zn1-2xMnxCox)2As2, the antiferrmagnetic BaMn…
We report the synthesis and characterization of bulk form diluted magnetic semiconductors I-II-V Li1.1(Zn1-xCrx)As (x = 0.03, 0.05, 0.10, 0.15)with a cubic crystal structure identical to that of III-V GaAs and II-VI zinc-blende ZnSe. With p-type carriers created by excess Li, 10% Cr substitution for Zn results in a ferromagnetic ordering below TC ~ 218 K. Li(Zn,Cr)As represents another magnetic semiconducting system with the advantage of decoupling carriers and spins, where carriers are created by adding extra Li and spins are introduced by Cr substitution for Zn.
Restoring force acts on the electronic cloud of the outer electrons of a neutral or charged impurity atom when it is shifted relative to the inner charged core. Because of this the dipole oscillation arises, which influences considerably the dispersion law of the plasma oscillation in bulk donor semiconductors. Assuming that only one transition of the outer electron from the ground state to the first excited state is essential, the dispersion law is calculated. It is shown that calculated dispersion law consists of two separate branches, one of them originates from the regular plasma oscillati…
Selenium is a crucial earth-abundant and non-toxic semiconductor with a wide range of applications across the semiconductor industries. Selenium has drawn attention from scientific communities for its wide range of applicability: from photovoltaics to imaging devices. Its usage as a photosensitive material largely involves the synthesis of the amorphous phase (a-Se) via various experimental techniques. However, the ground state crystalline phase of this material, known as the trigonal selenium (\textit{t}-Se), is not extensively studied for its optimum electronic and optical properties. In thi…
Electric field, uniform within the slab, emerging due to Fermi level pinning at its both sides is analyzed using DFT simulations of the SiC surface slabs of different thickness. It is shown that for thicker slab the field is nonuniform and this fact is related to the surface state charge. Using the electron density and potential profiles it is proved that for high precision simulations it is necessary to take into account enough number of the Si-C layers. We show that using 12 diatomic layers leads to satisfactory results. It is also demonstrated that the change of the opposite side slab termi…
The paper discusses the fundamental behavior of the dynamical lattice thermal conductivity k(W) of bulk cubic semiconductor crystals. The calculation approach is based on solving Boltzmann-Peierls Phonon Transport Equation in the frequency domain after excitation by a dynamical temperature gradient, within the framework of the single relaxation time approximation and using modified Debye-Callaway model. Our model allows us to obtain a compact expression for k(W) that captures the leading behavior of the dynamical thermal conduction by phonons. This expression fulfills the causality requirement…
