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

Castaño-González, E.-E.; Sena, N J C; Mendoza-Estrada, Víctor; González‐Hernández, Rafael; Dussán, A.; Mesa, F.

doi:10.1134/s1063782616100110

Cited by 10 publications

(4 citation statements)

References 30 publications

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Section: Resultsmentioning

confidence: 99%

“…From this analysis, we also observe the bulk modulus of a value of 50.68 GPa and Young's modulus of a value of 80.56 GPa, which is approximately the same as the previously reported experimental and theoretical study. [6,22,23] We developed a supercell (1 Â 2 Â 1) by extending it in the Yaxis using the volume-optimized parameters. In the process of the supercell formation, the space group of the GaSb supercell changes to 111 P-42 m due to the asymmetry in structure.…”

Section: Structural Propertiesmentioning

confidence: 99%

“…The band structure and density of states (DOS) revealed a gap characteristic in the GaSb semiconductor as a fundamental indicator within the optical properties of the material. [6] Moreover, GaSb is of great interest for near-and mid-IR devices and is considered an attractive candidate for the fabrication of several building blocks required to develop silicon photonic platforms. [7] In contrast, this material's lattice constant roughly resembles that of other ternary and quaternary III-V compound semiconductor materials, which can significantly reduce the problematic stress and defects brought on by lattice mismatch.…”

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confidence: 99%

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DFT Study about the Effect of Doping on the Properties of GaSb Material and Designing of High‐Efficiency Infrared Photodetector

Bhandari,

Yadav,

Singh

et al. 2023

Physica Status Solidi (b)

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The gallium antimonide (GaSb) material has very attractive electronic and optoelectronic properties which are suitable for next‐generation infrared (IR) photodetector applications. In this work, properties of undoped GaSb material such as density of states, bandstructure, electron density, absorption coefficient, dielectric function, refractive index, and extinction coefficient are calculated using density‐functional theory (DFT). Moreover, the effects of doping with Ge, Sn, and Zn elements on these properties of GaSb material are investigated. It is found that undoped GaSb material exhibits a direct gap of ≈0.72 eV. Among different doping elements, Ge‐doped GaSb produces a very significant enhancement in optical properties. The Ge‐doped GaSb demonstrates a four times higher absorption coefficient in comparison to undoped GaSb in the IR region at 0.8 eV photon energy. GaSb‐based photodetector device is designed using the Solar Cell Capacitance Simulator (SCAPS) 1D tool. The efficiency of the designed photodetector with optimum thicknesses and doping of different layers is found to be improved from 21.34% to 25.91% after incorporating the absorption data set obtained from the DFT calculations. Additionally, the photodetector with optimum parameters demonstrates maximum responsivity of value ≈0.31 A W−1. In the previous findings, it is demonstrated that GaSb is a very suitable material for next‐generation IR photodetector applications.

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Section: Resultsmentioning

confidence: 99%

Section: Structural Propertiesmentioning

confidence: 99%

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confidence: 99%

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DFT Study about the Effect of Doping on the Properties of GaSb Material and Designing of High‐Efficiency Infrared Photodetector

Bhandari,

Yadav,

Singh

et al. 2023

Physica Status Solidi (b)

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“…This is particularly true for the GaAs compound for which numerous different calculations have been performed. 𝑓 reference [30], 𝑔 this work.…”

Section: Structural Propertiesmentioning

confidence: 99%

Study of the structural and electronic properties of semimetallic InBi: first-principles calculation of compound with peculiarities of the electronic structure

Pozhyvatenko

2023

Condens. Matter Phys.

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The electronic properties as well as the structural characteristics and their pressure dependence of the semi-metallic B10-structured compound InBi were investigated. It is found that the structural values of InBi calculated in the first-principles calculations reproduce the experimental values worse than those for other heavy III-V pnictides, which are characterized by cubic B3 and B2 structures, as well as for IV-VI compounds SnO and PbO having the same B10 structure. The low accuracy of the first-principles calculations is a consequence of the peculiarities of the band structure inherent to InBi and not observed in all the other above-mentioned compounds. To improve the agreement with the experiment, it is proposed to take into account the distortion of the compensated half-metal condition at the highly symmetric points of the Brillouin zone, where the electronic and hole pockets are located.

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First-principles calculations for optoelectronic properties of AlSb and GaSb under influence of spin–orbit interaction effect

et al. 2019

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

Cited by 10 publications

References 30 publications

DFT Study about the Effect of Doping on the Properties of GaSb Material and Designing of High‐Efficiency Infrared Photodetector

DFT Study about the Effect of Doping on the Properties of GaSb Material and Designing of High‐Efficiency Infrared Photodetector

Study of the structural and electronic properties of semimetallic InBi: first-principles calculation of compound with peculiarities of the electronic structure

First-principles calculations for optoelectronic properties of AlSb and GaSb under influence of spin–orbit interaction effect

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