First-principles study on stability, energy gaps, optical phonon and related parameters of In1−x−yAlxGayAs alloys

Ghebouli, M.A.; Choutri, H.; Bouarissa, N.; Ghebouli, B.

doi:10.1016/j.jssc.2012.03.052

Cited by 5 publications

(1 citation statement)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…III-V semiconductors are essential for their unfailing applications as base materials in electronic and optoelectronic devices. Among these, XAs such as BAs, AlAs, InAs and GaAs are of particular interest for their unique physical properties such as wide band gaps, low density, high thermal conductivities, and dielectric constants [1]. These materials almost cover the whole visible spectrum from red to violet light.…”

Section: Introductionmentioning

confidence: 99%

Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III–V arsenides

Anua

Ahmed

Shaari

et al. 2013

Semicond. Sci. Technol.

View full text Add to dashboard Cite

Exchange correlation (XC) energy functionals play a vital role in the efficiency of density functional theory (DFT) calculations, more soundly in the calculation of fundamental electronic energy bandgap. In the present DFT study of III-arsenides, we investigate the implications of XC-energy functional and corresponding potential on the structural, electronic and optical properties of XAs (X = B, Al, Ga, In). Firstly we report and discuss the optimized structural lattice parameters and the band gap calculations performed within different non-local XC functionals as implemented in the DFT-packages: WIEN2k, CASTEP and SIESTA. These packages are representative of the available code in ab initio studies. We employed the LDA, GGA-PBE, GGA-WC and mBJ-LDA using WIEN2k. In CASTEP, we employed the hybrid functional, sX-LDA. Furthermore LDA, GGA-PBE and meta-GGA were employed using SIESTA code. Our results point to GGA-WC as a more appropriate approximation for the calculations of structural parameters. However our electronic bandstructure calculations at the level of mBJ-LDA potential show considerable improvements over the other XC functionals, even the sX-LDA hybrid functional. We report also the optical properties within mBJ potential, which show a nice agreement with the experimental measurements in addition to other theoretical results.

show abstract

Section: Introductionmentioning

confidence: 99%

Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III–V arsenides

Anua

Ahmed

Shaari

et al. 2013

Semicond. Sci. Technol.

View full text Add to dashboard Cite

show abstract

Impact of Substrates on the Electronic and Mechanical Properties of AlxIn1−xPySb1−y Alloys

Alfrnwani¹,

Degheidy²,

Elkenany³

2022

J. Electron. Mater.

View full text Add to dashboard Cite

The compositional dependence of electronic and mechanical properties of a AlxIn1−xPySb1−y quaternary alloy in zinc-blende structure lattice-matched to GaSb, InAs, and InP substrates is studied. The calculations are done based on the empirical pseudopotential method modified with virtual crystal approximation. Our calculations are obtained for the energy band gaps, elastic constants, elastic moduli, bond stretching, bond bending forces, and internal strain parameter. The material system of interest is found to be a direct semiconductor within a small range of Al concentrations about 0–0.07 and an indirect one outside this region. The Debye temperature and the Fröhlich coupling constant have been determined at different values of composition lattice-matched to different substrates. The phonon frequencies and the sound velocity for different substrates at various compositions have been studied. There is a good agreement between our results and the experimental data for its constituent binary compounds, AlP, AlSb, InP, InSb, and ternary alloys, InPSb, AlPSb, which supports the calculated results of the studied AlxIn1−xPySb1−y quaternary alloy. The studied properties for the considered alloy may be helpful for the fabrication of optoelectronic devices.

show abstract

Structural, elastic, electronic and lattice dynamical properties of III-P quaternary alloys matched to AlP

Bouhemadou

Ghebouli

et al. 2013

Materials Science in Semiconductor Processing

View full text Add to dashboard Cite

First-principles study on stability, energy gaps, optical phonon and related parameters of In1−x−yAlxGayAs alloys

Cited by 5 publications

References 31 publications

Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III–V arsenides

Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III–V arsenides

Impact of Substrates on the Electronic and Mechanical Properties of AlxIn1−xPySb1−y Alloys

Structural, elastic, electronic and lattice dynamical properties of III-P quaternary alloys matched to AlP

Contact Info

Product

Resources

About