Ab initio study of structural and electronic properties of III-arsenide binary compounds

Ahmed, Rashid; Hashemifar, S. Javad; Akbarzadeh, Hadi; Ahmed, Maqsood; Fazal‐e‐Aleem,

doi:10.1016/j.commatsci.2006.08.014

Cited by 97 publications

(60 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…[12]. Some research groups computed the band gap and lattice parameter of GaAs and GaP [22][23][24]. Our results are in acceptable agreement with their results.…”

Section: Structural Properties Of Tlptlas Gaas and Gapsupporting

confidence: 82%

Structural and electronic properties of zincblende phase of TlxGa1−x AsyP1−y quaternary alloys: First-principles study

Gülebağlan¹,

Doğan²,

Aycibin³

et al. 2013

Open Physics

View full text Add to dashboard Cite

Abstract:Using the first-principles band-structure method, we have calculated the structural and electronic properties of zincblende TlAs, TlP, GaAs and GaP compounds and their new semiconductor Tl Ga 1− As P 1− quaternary alloys. Structural properties of these semiconductors are obtained with the Perdew and Wang local-density approximation. The lattice constants of Tl Ga 1− As, Tl Ga 1− P ternary and Tl Ga 1− As P 1− quaternary alloys were composed by Vegard's law. Our investigation on the effect of the doping (Thallium and Arsenic) on lattice constants and band gap shows a non-linear dependence for Tl Ga 1− As P 1− quaternary alloys. The band gap of Tl Ga 1− As P 1− , E ( ) concerned by the compositions and . To our awareness, there is no theoretical survey on Tl Ga 1− As P 1− quaternary alloys and needs experimental verification. 71.15.Mb, PACS (2008): Keywords:density functional theory • electronic structure of disordered solids • electron density of states and band structure of crystalline solids © Versita sp. z o.o.

show abstract

“…[12]. Some research groups computed the band gap and lattice parameter of GaAs and GaP [22][23][24]. Our results are in acceptable agreement with their results.…”

Section: Structural Properties Of Tlptlas Gaas and Gapsupporting

confidence: 82%

Structural and electronic properties of zincblende phase of TlxGa1−x AsyP1−y quaternary alloys: First-principles study

Gülebağlan¹,

Doğan²,

Aycibin³

et al. 2013

Open Physics

View full text Add to dashboard Cite

show abstract

“…(2) Table 1 shows that the results obtained for the cohesive energy with the LDA and the GGA are in agreement with those reported theoretically when using the same functional [3,7]; however, it shows some discrepancy with the experimental results [3,5]. This is due to the LDA and GGA limitations to reproduce the bonding energies between atoms, which are significantly underestimated.…”

Section: Fig 2 Energy Versus Volume Ofsupporting

confidence: 77%

“…In this table, it can be seen that the values obtained by this research for the structural parameters (a, B 0 , ) approximate the theoretical [3] and experimental values previously reported [2,3,5,21,22 ]. The LDA tends to underestimate the value of the lattice parameter a by 0.44 % with respect to the experimental value; while it overestimates the volumetric modulus by 3.42 %.…”

Section: Fig 2 Energy Versus Volume Ofsupporting

confidence: 61%

“…In order to study the structural properties of InAs, we initially calculated the total energy of the conventional cell at different volumes, decreasing and increasing the experimental lattice parameter from -2.5 to 2.5 % [2,3] along the three perpendicular axes. The total energy versus volume curve shown in Fig.…”

Section: Figmentioning

confidence: 99%

“…Under normal conditions, it crystallizes into a cubic zinc-blende structure [1], with a lattice parameter a = 6.058 Å [2,3]. This compound has been extensively studied because it provides a good basis for many commercial applications and new technologies, established in electronic and optoelectronic devices, such as light emitting diodes, photodetectors and lasers [4,5].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Structural, elastic, electronic and thermal properties of InAs: A study of functional density

Mendoza-Estrada¹,

Romero-Baños²,

Dovale-Farelo³

et al. 2017

Rev. Fac. Ing.

View full text Add to dashboard Cite

In this research, first-principles calculations were carried out within the density functional theory (DFT) framework, using LDA and GGA, in order to study the structural, elastic, electronic and thermal properties of InAs in the zincblende structure. The results of the structural properties (a, B 0 , ) agree with the theoretical and experimental results reported by other authors. Additionally, the elastic properties, the elastic constants (C 11 , C 12 and C 44 ), the anisotropy coefficient (A) and the predicted speeds of the sound ( , , and ) are in agreement with the results reported by other authors. In contrast, the shear modulus (G), the Young's modulus (Y) and the Poisson's ratio (v) show some discrepancy with respect to the experimental values, although, the values obtained are reasonable. On the other hand, it is evident the tendency of the LDA and GGA approaches to underestimate the value of the band-gap energy in semiconductors. The thermal properties (V, , θ D y C V ) of InAs, calculated using the quasiharmonic Debye model, are slightly sensitive as the temperature increases. According to the stability criteria and the negative value of the enthalpy of formation, InAs is mechanically and thermodynamically stable. Therefore, this work can be used as a future reference for theoretical and experimental studies based on InAs.

show abstract

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb₂LiTlF₆ Double Perovskite

Rugut,

Maluta,

Maphanga

et al. 2024

Adv Eng Mater

View full text Add to dashboard Cite

We applied the density functional theory to systematically investigate the geometrical structure, electronic, mechanical, vibrational and optical properties of double perovskite Rb2LiTlF6 in its cubic phase. To the best of our knowledge, many physical properties of this compound are still not well established or not yet investigated; such as phonon properties, mechanical behavior, thermal properties and so on. In this work, we explored the stability of Rb2LiTlF6 by looking at its thermodynamical behavior through calculation of formation energy, cohesive energy, Goldschmidt tolerance factor and phonon dispersion. We examined its mechanical properties based on various characterization descriptors such as the independent elastic coefficients, bulk, shear and Young’s modulus, ratios such as Pugh and Poisson’s, Kleinnman parameter, Zener anisotropy factor, Debye temperature and melting temperature. Sound velocity in this material was predicted from the values of the bulk and shear modulus obtained. Thermal expansion coefficient at finite temperatures were obtained using the approach of quasi‐harmonic approximation. We also investigated its electronic property using generalized gradient approximation and also hybrid functionals. At a later stage, we explored its optical behavior upon the effect of light excitation using the many body pertubation theory approximation. Having envisioned this material as a wide band gap semiconductor, it can be useful in numerous applications such as designing the top‐cell of tandem photovoltaic configuration, photodetection and light emitting diodes. We strongly believe that this work will provide a helpful guidance for future experimental and theoretical investigations of this material.This article is protected by copyright. All rights reserved.

show abstract

Ab initio study of structural and electronic properties of III-arsenide binary compounds

Cited by 97 publications

References 42 publications

Structural and electronic properties of zincblende phase of TlxGa1−x AsyP1−y quaternary alloys: First-principles study

Structural and electronic properties of zincblende phase of TlxGa1−x AsyP1−y quaternary alloys: First-principles study

Structural, elastic, electronic and thermal properties of InAs: A study of functional density

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb₂LiTlF₆ Double Perovskite

Contact Info

Product

Resources

About

Ab initio study of structural and electronic properties of III-arsenide binary compounds

Cited by 97 publications

References 42 publications

Structural and electronic properties of zincblende phase of TlxGa1−x AsyP1−y quaternary alloys: First-principles study

Structural and electronic properties of zincblende phase of TlxGa1−x AsyP1−y quaternary alloys: First-principles study

Structural, elastic, electronic and thermal properties of InAs: A study of functional density

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb2LiTlF6 Double Perovskite

Contact Info

Product

Resources

About

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb₂LiTlF₆ Double Perovskite