Ab Initio Calculations of Phonon Dispersion in ZnGa<Subscript>2</Subscript>Se<Subscript>4</Subscript>

In the context of density functional theory, the phonon density of states and phonon dispersion are calculated for ZnGa₂Se₄. The temperature dependence of the heat capacity of ZnGa₂Se₄ in the temperature range 5–400 K is obtained. The calculated frequencies and symmetries of phonon modes in the center of the Brillouin zone are in good agreement with experimental data obtained by Raman spectroscopy and infrared spectroscopy.     

Multimode nature and magnetophonon resonance of quaternary solid solutions of zinc, cadmium, and mercury tellurides

The magnetophonon resonance in a multimode crystal of the solid solution Zn_xCd_yHg_1−x−y Te (x=0.08, y=0.11) was investigated in the temperature interval from 77 to 200 K. To interpret the obtained structure of the magnetophonon resonance spectrum, the phonon modes of three compositions of this solid solution were studied by the Raman scattering method. The results presented confirm the three-mode behavior (excluding cluster modes) of the phonon spectrum of the solid solutions of this class. The complicated structure of the magnetophonon resonance bands is interpreted on the basis of the values obtained for the phonon frequencies. The characteristic features of electron transport in such a lattice are shown. Fiz. Tekh. Poluprovodn. 32, 1006–1015 (August 1998)     

Dielectric and lattice-dynamical properties of III-nitrides

First-principles calculations are performed to investigate dynamical and dielectric properties of group-III-nitrides. We focus on vibrational frequencies, dynamical charges, and the phonon density of states of cubic AlN, GaN, and InN. Chemical trends are derived and discussed. The first ab initio calculations of phonon branches and density of states are presented for an ordered In_xGa_1−xN structure.     

First-principles calculations of phonon and thermodynamic properties of OsSi2

The structure, lattice dynamics, and some thermodynamic properties of orthorhombic OsSi₂ were investigated using a first-principles density functional theory (DFT). Linear response theory was used to calculate the phonon dispersion relation and phonon density of states for OsSi₂ as well as its infrared and Raman active mode frequencies. In this study, the thermodynamic properties, including vibrational entropy (S_vib), constant-volume specific heat (C_v), and Debye temperature (Θ_D), were predicted theoretically and discussed.     

Phonon–plasmon coupling in Si doped GaN nanowires

The vibrational properties of silicon doped GaN nanowires with diameters comprised between 40 and 100 nm are studied by Raman spectroscopy through excitation with two different wavelengths: 532 and 405 nm. Excitation at 532 nm does not allow the observation of the coupled phonon–plasmon upper mode for the intentionally doped samples. Yet, excitation at 405 nm results in the appearance of a narrow peak at frequencies close to that of the uncoupled A₁(LO) mode for all samples. This behavior points to phonon–plasmon scattering mediated by large phonon wave-vector in these thin and highly doped nanowires.     

Ab initio calculations of phonon spectra of (GaP)<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>(AlP)<Subscript><Emphasis Type="Italic">m</Emphasis></Subscript> superlattices

Using the method of linear response, vibrational spectra and densities of states of GaP and AlP crystals and monolayer GaP/AlP superlattices are calculated. Phonon modes of (GaP) _n (AlP) _m superlattices with various numbers of monolayers are calculated for the center of the Brillouin zone. The obtained results are compared with the Raman scattering data and the effect of nonideality of the interface on phonon frequencies is discussed.     

Photoluminescence and raman scattering characterization of silicon-doped In0.52Al0.48As grown on InP (100) substrates by molecular beam epitaxy

Growth of In_0.52Al_0.48As epilayers on InP (100) substrates by molecular beam epitaxy at different silicon doping levels is carried out. The doped samples show an inverted S-shaped dependence of the PL peak energy variation with the temperature which weakens at high doping levels due to a possible reduction in the donor binding energy. There is a reduction in both the AlAs-like and InAs-like longitudinal-optic (LO) phonon frequencies and a broadening of the LO phonon line shape as the doping level is increased. The PL intensity also showed in increasing degrees at higher doping levels, a temperature dependence which is characteristic of disordered and amorphous materials.     

The Investigation of Plasmon-Longitudinal Optical Phonon Coupling and Surface Polariton Modes in Donor Doped GaAs-Al0.33Ga0.67As Multi Quantum Wells

Infrared Fourier transform spectroscopy has been used to investigate phonon, plasmon, surface polariton and plasma-longitudinal optical phonon coupling in highly donor doped multi quantum wells (GaAs/Al_0.33Ga_0.67As) and direct band gap n- type Al_XGa_1-XAs thin layer on GaAs substrate. Using different samples with different concentration of free carriers. The dispersion equation of coupling modes have been calculated by using the condition which the dielectric functions of samples are zero for longitudinal coupled modes and experimental papameters which have been obtained from the best fit p-polarized oblique incidence far infrared reflection spectra. In MQW samples, the free carriers confined to the well and carriers are quasi two dimensional. So, plasmon- LO phonon coupling occur in the well (GaAs). In n- type Al_XGa_1-XAs thin layer, the coupled modes consist of three branches of the high, intermediate and low frequency modes. Their frequencies depend on both concentration and alloy composition. To analyses the surface polariton modes we carry out attenuated total reflection (ATR) measurements. In order to support our assignment the magnetic field profiles and surface polariton dispersion curves have been calculated.     

Heat-transfer phenomena in alloys

The phonon heat conductivity k _ph in Bi_{1 − x} Sb _x (x = 0.04–0.12) alloys is investigated in the temperature range of 6–60 K. The results are compared with the theory of solids at low temperatures, and the basic sources of phonon scattering are revealed. It is shown that phonon scattering at local mass changes dominates over other sources. The dependences of k _ph on composition are considered at temperatures of 60 and 90 K, and it is found that the normal N processes substantially affect the phonon scattering under these conditions. The donor-impurity effect on heat conductivity of Bi_0.88Sb_0.12 is considered, and the heat resistance caused by the phonon scattering at impurity centers is singled out.     

Ab initio calculations of phonon dispersion in CdGa<Subscript>2</Subscript>Se<Subscript>4</Subscript>

The density of phonon states and the phonon dispersion in the Brillouin zone are calculated by the density functional method of. The displacements of atoms in the elementary cell are constructed for vibrations of the A, B, and E symmetries. The calculated frequencies of optical phonons are consistent with the experimentally determined frequencies from the IR-absorption (infrared) and Raman-scattering spectra. In the xy plane, the intersection of low-frequency optical phonons with acoustic phonons is observed.     

Effect of Nanopores on the Phonon Conductivity of Crystalline CoSb3: A Molecular Dynamics Study

Molecular dynamics simulations have been performed to investigate the effect of nanometer-size pores on the phonon conductivity of single-crystal bulk CoSb₃. The cylindrical pores are uniformly distributed along two vertical principal crystallographic directions of a square lattice. Because pore diameter and porosity are two key factors that could affect the performance of the materials, they were varied individually in the ranges a ₀–6a ₀ and 0.1–5%, respectively, where a ₀ is the lattice constant of CoSb₃. The simulation results indicate that the phonon conductivity of nanoporous CoSb₃ is significantly lower than that of no-pore CoSb₃. The reduction of phonon conductivity in this simulation was consistent with the ballistic–diffusive microscopic effective medium model, demonstrating the ballistic character of phonon transport when the phonon mean-free-path is comparable with or larger than the pore size. Reducing pore diameter or increasing porosity are alternative means of effective reduction of the thermal conductivity of CoSb₃. These results are expected to provide a useful basis for the design of high-performance skutterudites.     

Multi-Mode behavior of optical phonons in II-VI ternary and quaternary alloys

Zone-center optical phonons of tetrahedrally coordinatedII-VI semiconductor ternary (AB_1-xC_x) and quaternary (AB_1-x-yC_xD_y) alloys display a variety of distinct multi-mode behavior patterns. A brief review of the modified random element isodisplacement model, which can satisfactorily account for the composition dependence of the frequencies of the zone-center optical phonons, is presented; in this model, one uses the macroscopic parameters of the binary end members and their LO-TO phonon frequencies. When a constituent is present in extreme dilution in a binary (or in a ternary), e.g., C in AB (or in AB_1-y D_y), one sees either a local or a gap mode associated with it. For higher concentrations, one can see two (three) LO-TO phonon pairs for the ternary (quaternary) in the first order Raman spectrum or in the infra-red deduced from an analysis of the reststrahlen bands, when the masses of B and C differ significantly but are lighter than that of A. We illustrate these features in the Raman spectra of Cd_1-xMg_xTe and Cd_1-x-y Mg_xMn_yTe. Also shown are the infra-red spectra of the local mode of Mg²⁺ and Mn²⁺ in Cd Te, where their isotopic nature is clearly manifested.     

Effect of band inversion on the phonon spectra of the Hg1-x ZnxTe alloys

The narrow-gap II-VI and IV-VI alloys are convenient objects for studying the electron-phonon interaction. However, the concentration of free carriers in the IV-VI alloys is rather high (～10¹⁸ cm^?3), which complicates studying this effect, by the optical reflection method. The concentration of free carriers in the narrow-gap Hg_1-x Zn_xTe alloys is considerably lower (～10¹⁶ cm^?3). Therefore, the plasma component exerts less effect on the lattice reflection spectrum. The reflection spectra of Hg_1-x Zn_xTe crystals with x = 0.1–1 were studied in the far-IR region in the range of 30–700 cm^?1 at 40–300 K. Using the dispersion analysis and the Kramers-Kronig method, the frequencies of the TO phonons of the HgTe-like and ZnTe-like modes were determined depending on the composition. It is shown that the reconstructed phonon spectrum involves two modes. The temperature dependences of the frequencies of the TO phonons and the damping parameter were measured for the narrow-gap alloy with x = 0.1 in the range of 80–200 K. A decrease in the frequency of the TO phonon of the soft mode in the vicinity of the inversion point of the bands at T = 110 K was for the first time found by optical methods. The damping parameter slightly increases in the vicinity of this temperature. The result obtained qualitatively agreed with the theoretical model of Kawamura et al., which makes allowance for the effect of the electron-phonon interaction on the frequency of the soft mode in the IV-VI compounds.     

Far infrared reflection spectra in narrow-gap semiconductors

Far infrared reflection spectra of Cd_XHg_1?X Se are measured in the region 20 to 600 cm^?1 at temperatures between 5 and 77 K. Reflection spectra are explained well by the dynamic dielectric function which is constructed as a sum of Γ₈?Γ₈ interband, intraband and phonon contributions. The plasmon-LO phonon coupling effect is also discussed.     

Far infrared study of optical phonons in K1−xRbxI mixed crystals

The farinfrared properties of mixed alkalai halide crystals, K_1?xRb_xI, x=0.25 and 0.50, have been studied at room temperature. Dispersive Fourier transform spectroscopy (DFTS) has been used to obtain the complex dielectric function of these samples. Infrared-active phonon modes are observed at frequencies close to those of KI and RbI. This two-mode behavior is in agreement with theoretical predictions.     

First-Principles Study of Electronic, Elastic, and Lattice Vibrational Properties of Pbnm Orthorhombic SrHfO3

Through first-principles pseudopotential calculations based on density functional theory, the electronic structure and lattice vibrational properties of Pbnm orthorhombic SrHfO₃ were investigated in the framework of standard functional approximation and density functional perturbation theory, respectively. The calculated equilibrium lattice constants of Pbnm orthorhombic SrHfO₃ are in good agreement with available experimental and theoretical results. The results show that Pbnm orthorhombic SrHfO₃ is an insulator with a direct band gap of 3.9 eV and 4.0 eV within the calculations using local density approximation (LDA) and generalized gradient approximation (GGA), respectively. Use of the screened exchange local density approximation (sX-LDA) as a functional in a successive band calculation has also been performed. The band gap is predicted to be 6.7 eV within sX-LDA, somewhat higher than the gap values of 6.1 ± 0.1 eV and 6.5 eV obtained from recent x-ray photoelectron spectroscopy. The phonon dispersion curves of Pbnm orthorhombic SrHfO₃ were also calculated. All-positive phonon frequencies were observed in the whole Brillouin zone, indicating stability of the Pbnm orthorhombic SrHfO₃ structure. In addition, the infrared-active and Raman-active vibrational modes of SrHfO₃ were calculated and compared with available theoretical and experimental investigations.     

Systematic optical and x-ray study of In x Ga1−x As on InP

We present a systematic study of In _x Ga_1−x As on InP grown by molecular beam epitaxy using the characterization techniques of Fourier transform photoluminescence, x-ray diffraction, micro-Raman spectroscopy, and photoreflectance spectroscopy. The four techniques were used to determine and correlate the fundamental parameters of band-gap energy, phonon frequency and composition. Comparing room temperature (293 K) PL and low temperature PL indicate the presence of a partially ionized acceptor with binding energy of about 13 meV in the unintentionally doped material. Double crystal x-ray diffraction (XRD) using a symmetric <400> and asymmetric <224> reflections was also employed. The use of two reflections gives precise lattice constants, composition, and extent of film relaxation. Micro-Raman spectroscopy was used to measure phonon frequencies in the In _x Ga_1−x As films and correlated to XRD composition. Room temperature photoreflectance (PR) was used to determine band-gap energy for both the low and intermediate field cases. Band gap energies determined at room temperature by PL and PR were in agreement within experimental error.     

Coherent Phonon-Induced Modulation of Charge Transfer in 2D Hybrid Perovskites

Electron–phonon interactions play an essential role in charge transport and transfer processes in semiconductors. For most structures, tailoring electron–phonon interactions for specific functionality remains elusive. Here, it is shown that, in hybrid perovskites, coherent phonon modes can be used to manipulate charge transfer. In the 2D double perovskite, (AE2T)₂AgBiI₈ (AE2T: 5,5“-diylbis(amino-ethyl)-(2,2”-(2)thiophene)), the valence band maximum derived from the [Ag_0.5Bi_0.5I₄]^2– framework lies in close proximity to the AE2T-derived HOMO level, thereby forming a type-II heterostructure. During transient absorption spectroscopy, pulsed excitation creates sustained coherent phonon modes, which periodically modulate the associated electronic levels. Thus, the energy offset at the organic–inorganic interface also oscillates periodically, providing a unique opportunity for modulation of interfacial charge transfer. Density-functional theory corroborates the mechanism and identifies specific phonon modes as likely drivers of the coherent charge transfer. These observations are a striking example of how electron–phonon interactions can be used to manipulate fundamentally important charge and energy transfer processes in hybrid perovskites.     

Electronic and Lattice Vibrational Properties of Cubic SrHfO<Subscript>3</Subscript> from First-Principles Calculations

The electronic structure and lattice vibrational properties of cubic SrHfO₃ were investigated by first-principles calculations based on density functional theory in the framework of the local density approximation (LDA), generalized gradient approximation (GGA), and density functional perturbation theory (DFPT), respectively. The calculated equilibrium lattice constant of cubic SrHfO₃ is in good agreement with available experimental and theoretical results. The results show that cubic SrHfO₃ is an insulator with an indirect LDA (GGA) band gap of 3.6 (3.7) eV. Use of the screened exchange local density approximation (sX-LDA) as a functional in successive band calculation has also been performed. The band gap is predicted to be 6.27 eV within sX-LDA, in excellent agreement with the gap value of 6.1 ± 0.1 eV obtained from x-ray photoelectron spectroscopy. The phonon dispersion curves and LO–TO splitting of cubic SrHfO₃ were also calculated. Negative phonon frequencies were observed along the M–Γ–R–M line in the Brillouin zone, indicating instability of the SrHfO₃ structure, consistent with previous theoretical investigation.