67 research outputs found
Understanding spectroscopic phonon-assisted defect features in CVD grown 3C-SiC/Si(1 0 0) by modeling and simulation
No full text
Evaluating Phonon Characteristics by Varying the Layer and Interfacial Thickness in Novel Carbon-Based Strained-Layer Superlattices
No full textSystematic results of lattice dynamical calculations are reported as a function of m and n for the novel (SiC)m/(GeC)n superlattices (SLs) by exploiting a modified linear-chain model and a realistic rigid-ion model (RIM). A bond polarizability method is employed to simulate the Raman intensity profiles (RIPs) for both the ideal and graded (SiC)10-Δ/(Si0.5Ge0.5C)Δ/(GeC)10-Δ/(Si0.5Ge0.5C)Δ SLs. We have adopted a virtual-crystal approximation for describing the interfacial layer thickness, Δ (≡0, 1, 2, and 3 monolayers (MLs)) by selecting equal proportions of SiC and GeC layers. Systematic variation of Δ has initiated considerable upward (downward) shifts of GeC-(SiC)-like Raman peaks in the optical phonon frequency regions. Our simulated results of RIPs in SiC/GeC SLs are agreed reasonably well with the recent analyses of Raman scattering data on graded short-period GaN/AlN SLs. Maximum changes in the calculated optical phonons (up to ±~47 cm−1) with Δ = 3, are proven effective for causing accidental degeneracies and instigating localization of atomic displacements at the transition regions of the SLs. Strong Δ-dependent enhancement of Raman intensity features in SiC/GeC are considered valuable for validating the interfacial constituents in other technologically important heterostructures. By incorporating RIM, we have also studied the phonon dispersions [ωjSLq→] of (SiC)m/(GeC)n SLs along the growth [001] as well as in-plane [100], [110] directions [i.e., perpendicular to the growth]. In the acoustic mode regions, our results of ωjSLq→ have confirmed the formation of mini-gaps at the zone center and zone edges while providing strong evidences of the anti-crossing and phonon confinements. Besides examining the angular dependence of zone-center optical modes, the results of phonon folding, confinement, and anisotropic behavior in (SiC)m/(GeC)n are compared and contrasted very well with the recent first-principles calculations of (GaN)m/(AlN)n strained layer SLs
Impact of stacking sequence on the tight-binding electronic band structures of (BeX)m/(ZnX)m, X = S, Se and Te superlattices
No full textBy using a semi-empirical tight-binding sp3s* method, the results of comprehensive electronic band structures are reported for the zinc-blende beryllium- and zinc-chalcogenides (BeX and ZnX; X = S, Se, Te) as well as their representative (BeX)m/(ZnX)m (0 0 1) superlattices (SLs). For the bulk BeX and ZnX materials, the simulations of energy band dispersions Ejk→ have offered the correct band gaps in very good agreement with the first-principles calculations. The band-mixing effect through the interfaces of two constituent compounds (BeX indirect- and ZnX direct-band gap) has played an important role for determining the overall band lineup in the (BeX)m /(ZnX)m SLs over the entire Brillouin zone. Based on the quantum confinement effects, the impact of stacking sequence m ≤ 10 is carefully examined for assessing the band structures of SLs. The results have clearly revealed that the nature of energy bandgaps is quite sensitive to the choice of well (BeX) and barrier (ZnX) layer thickness. Obviously, this intuition has implied that controlling m to achieve direct bandgaps in novel (BeX)m/(ZnX)m SLs is probably an effective way of assessing their potential use in technologically important optoelectronic devices
Impact of Acoustic and Optical Phonons on the Anisotropic Heat Conduction in Novel C-Based Superlattices
No full textC-based XC binary materials and their (XC)m/(YC)n (X, Y ≡ Si, Ge and Sn) superlattices (SLs) have recently gained considerable interest as valuable alternatives to Si for designing and/or exploiting nanostructured electronic devices (NEDs) in the growing high-power application needs. In commercial NEDs, heat dissipation and thermal management have been and still are crucial issues. The concept of phonon engineering is important for manipulating thermal transport in low-dimensional heterostructures to study their lattice dynamical features. By adopting a realistic rigid-ion-model, we reported results of phonon dispersions ωSLj(k→) of novel short−period (XC)m/(YC)n[001] SLs
, for m, n = 2, 3, 4 by varying phonon wavevectors |k→SL|
along the growth k||
([001]), and in-plane k⊥
([100], [010]) directions. The SL phonon dispersions displayed flattening of modes, especially at high-symmetry critical points Γ, Z and M. Miniband formation and anti-crossings in ωSLj(k→)
lead to the reduction in phonon conductivity κz
along the growth direction by an order of magnitude relative to the bulk materials. Due to zone-folding effects, the in-plane phonons in SLs exhibited a strong mixture of XC-like and YC-like low-energy ωTA
, ωLA
modes with the emergence of stop bands at certain |k→SL|
. For thermal transport applications, the results demonstrate modifications in thermal conductivities via changes in group velocities, specific heat, and density of states
Influence of doping on the dynamical properties of III–V–N by Raman scattering, infrared absorption and model calculations
No full textSymmetry adapted impurity modes in as grown n-type GaP:X and GaSb:X (X = S, Se and Te)
No full textA comprehensive average-t-matrix Green\u27s function (ATM-GF) theory is used, in the framework of a realistic rigid-ion-model, to simulate the symmetry induced vibrational modes of different defect centers in GaP:X and GaSb:X (X = S, Se and Te) crystals. Explicit calculations are performed for isolated 32SP+ (34SP+) defects, nearest-neighbor 32SP+-CuGa2- (34SP+-CuGa2-) pairs in GaP, and next-nearest-neighbor complex 32SSb+-GaSb2-(34SSb+-GaSb2-) center in GaSb by using apposite perturbation (P↔) and Green\u27s function (G↔o) matrix elements. For the isolated closest mass isoelectronic and charged (donor and acceptor) defects, the study has provided a convincing empirical relationship associating the increase or decrease of force constant change between impurity-host atoms to the increase or decrease of covalency of impurity-host bond. The rule has accurately predicted the observed isotopic shifts of local vibrational and/or gap modes of isolated impurities and offered modes for different “donor–acceptor” pairs of reduced symmetry. We feel that the ATM-GF method will play a significant role identifying the site selectivity of defects for estimating their mode frequencies in the technologically important semiconductor materials
Dynamical Characteristics of Isolated Donors, Acceptors, and Complex Defect Centers in Novel ZnO
No full textNovel wide-bandgap ZnO, BeO, and ZnBeO materials have recently gained considerable interest due to their stellar optoelectronic properties. These semiconductors are being used in developing high-resolution, flexible, transparent nanoelectronics/photonics and achieving high-power radio frequency modules for sensors/biosensors, photodetectors/solar cells, and resistive random-access memory applications. Despite earlier evidence of attaining p-type wz ZnO with N doping, the problem persists in achieving reproducible p-type conductivity. This issue is linked to charging compensation by intrinsic donors and/or background impurities. In ZnO: Al (Li), the vibrational features by infrared and Raman spectroscopy have been ascribed to the presence of isolated AlZn(LiZn) defects, nearest-neighbor (NN) [AlZn−NO] pairs, and second NN [AlZn−O−LiZn;VZn−O−LiZn] complexes. However, no firm identification has been established. By integrating accurate perturbation models in a realistic Green’s function method, we have meticulously simulated the impurity vibrational modes of AlZn(LiZn) and their bonding to form complexes with dopants as well as intrinsic defects. We strongly feel that these phonon features in doped ZnO will encourage spectroscopists to perform similar measurements to check our theoretical conjectures
Assessment of Optical and Phonon Characteristics in MOCVD-Grown (AlxGa1−x)0.5In0.5P/n+-GaAs Epifilms
No full textQuaternary (AlxGa1−x)yIn1−yP alloys grown on GaAs substrates have recently gained considerable interest in photonics for improving visible light-emitting diodes, laser diodes, and photodetectors. With two degrees of freedom (x, y) and keeping growth on a lattice-matched GaAs substrate, the (AlxGa1−x)0.5In0.5P alloys are used for tuning structural, phonon, and optical characteristics in different energy regions from far-infrared (FIR) → near-infrared (NIR) → ultraviolet (UV). Despite the successful growth of (AlxGa1−x)0.5In0.5P/n+-GaAs epilayers, limited optical, phonon, and structural characteristics exist. Here, we report our results of carefully examined optical and vibrational properties on highly disordered alloys using temperature-dependent photoluminescence (TD-PL), Raman scattering spectroscopy (RSS), and Fourier-transform infrared reflectivity (FTIR). Macroscopic models were meticulously employed to analyze the TD-PL, RSS, and FTIR data of the (Al0.24Ga0.76)0.5In0.5P/n+-GaAs epilayers to comprehend the energy-dependent characteristics. The Raman scattering and FTIR results of phonons helped analyze the reflectivity spectra in the FIR region. Optical constants were carefully integrated in the transfer matrix method for evaluating the reflectivity R(E) and transmission T(E) spectra in the NIR → UV regions, validating the TD-PL measurements of bandgap energies (EgPL)
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