Physical Properties of III-Antiminodes — a First Principles Study

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

doi:10.1088/0253-6102/52/3/28

Cited by 39 publications

(13 citation statements)

References 54 publications

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“…With regards to III-V and II-VI systems our results are completely in agreement with earlier findings. [39][40][41][42][43][44][45] The combination of electron count (4 per atom) and tetrahedral framework ensures semiconducting properties. GaSb, GaAs, ZnTe, and ZnSe all have a direct band gaps of 0.73, 1.42, 2.39, and 2.82 eV, respectively (referring to 300 K) [46].…”

Section: Crystal Structure and Electronic Structure Relationshipsmentioning

confidence: 99%

“…It is well known that density functional theory gravely underestimates the size of band gaps for the tetrahedrally bonded III-V and II-VI systems. [39][40][41][42][43][44][45] The underbinding introduced by GGA-PBE further enhances this. For example, the calculated band gap for GaSb is zero with respect to the (underbound) theoretical equilibrium structure and about 0.6 eV for the experimental equilibrium volume.…”

Section: Crystal Structure and Electronic Structure Relationshipsmentioning

confidence: 99%

“…Again, this is in good agreement with previous studies. 45 The calculated band gap for orthorhombic ZnSb is 0.05 eV and thus similarly underestimated. The one for ZnAs is 0.3 eV, which suggests that the experimental band gap is probably larger than 1 eV.…”

Section: Crystal Structure and Electronic Structure Relationshipsmentioning

confidence: 99%

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Electronic structure and chemical bonding of the electron-poor II-V semiconductors ZnSb and ZnAs

2011

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The binary compounds ZnSb and ZnAs with the CdSb structure are semiconductors (II-V), although the average electron concentration (3.5 per atom) is lower than that of the tetrahedrally bonded III-V and II-VI archetype systems (4 per atom). We report a detailed electronic structure and chemical bonding analysis for ZnSb and ZnAs based on first principles calculations. ZnSb and ZnAs are compared to the zinc blende type semiconductors GaSb, ZnTe, GaAs, and ZnSe, as well as the more ionic, hypothetical, II-V systems MgSb and MgAs. We establish a clearly covalent bonding scenario for ZnSb and ZnAs where multicenter bonded structural entities (rhomboid rings Zn 2 Sb 2 and Zn 2 As 2 ) are connected to each other by classical two-center, twoelectron bonds. This bonding scenario is only compatible with a weak ionicity in II-V semiconductor systems and appears to be strongly coupled to the stability of the CdSb structure type. It is argued that a chemical bonding scenario with mixed multicenter and two-center bonding resembles that of boron and boron rich compounds, and is typical of electron poor spbonded semiconductors with average valence electron concentrations below 4 per atom.2

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Section: Crystal Structure and Electronic Structure Relationshipsmentioning

confidence: 99%

Section: Crystal Structure and Electronic Structure Relationshipsmentioning

confidence: 99%

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Electronic structure and chemical bonding of the electron-poor II-V semiconductors ZnSb and ZnAs

2011

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“…Lattice parameters, bulk modulus, and its derivations in respect to the GaSb pressure were calculated for the different functionals, adjusting the data with the total energy vs. volume of the unitcell of the Murnaghan equation of state [23]:…”

Section: Resultsmentioning

confidence: 99%

First-principles calculations of the electronic and structural properties of GaSb

et al. 2016

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Abstract-In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew-Burke-Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew-Burke-Ernzerhof (rPBE), Armiento-Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao-Perdew-Staroverov-Scuseria (TPSS) and revised Tao-Perdew-Staroverov-Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structure with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B 0 ); while for the cohesive energy (E coh ), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.

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“…The devices based on the antimonides have been intensively developed in recent years with the potential applications in a wide variety of areas such as material processing, secure free-space communication, infrared countermeasures, and atmospheric pollution monitoring [1][2][3].…”

Section: Introductionmentioning

confidence: 99%

Calculation Method for the Bandgap of Antimonide Based Multicomponent Alloys

Liu

Fan

et al. 2018

Acta Phys. Pol. A

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As the most important material parameter of semiconductor, bandgap is necessary to be investigated to meet the design requirements of the high-performance optoelectronic devices. A new method of is proposed to calibrate the bandgap of antimonide based multi-component alloys with considering the effect of spin-orbit splitting off bands and the doublet degeneracy of valance band on the bandgaps of Sb-containing materials. A correction factor is introduced in the conventional calculation, and the spin-orbit splitting method is proposed. Besides, the InxGa1−xAsySb1−y films with different compositions are grown on GaSb substrates by molecular beam epitaxy, and the corresponding bandgaps are obtained by photoluminescence to test the accuracy and reliability of this new method. An error rate analysis reveals that the α calculated by the spin-orbit splitting correction method is decreased to 2%, almost one order of magnitude smaller than the Moon method, which means that the new method can calculate the antimonide multicomponent more accurately with some applicability. This work can give a reasonable interpretation for the reported results and beneficial to tailor the antimonides properties and optoelectronic devices.

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Physical Properties of III-Antiminodes — a First Principles Study

Cited by 39 publications

References 54 publications

Electronic structure and chemical bonding of the electron-poor II-V semiconductors ZnSb and ZnAs

Electronic structure and chemical bonding of the electron-poor II-V semiconductors ZnSb and ZnAs

First-principles calculations of the electronic and structural properties of GaSb

Calculation Method for the Bandgap of Antimonide Based Multicomponent Alloys

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