Calculation of the structural and electronic properties of III-V semiconductor compounds using advanced functionals of density functional theory

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Nikoo a.m.; SADEGHI H.; ARAB A.; HASHEMIFAR S.J.

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Journal: Iranian Journal of Physics Research Year:2020 | Volume:20 | Issue:1 Page(s): 39-48

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Title

Calculation of the structural and electronic properties of III-V semiconductor compounds using advanced functionals of density functional theory

Author(s)

Nikoo a.m. | SADEGHI H. | ARAB A. | HASHEMIFAR S.J. | Issue Writer Certificate

Keywords

III-V materialsQ1

lattice parameterQ2

energy gapQ1

effective massQ1

DFTQ1

Abstract

In this study, the structural and electronic properties of III-V semiconductor compounds are studied using Density Functional Theory computations within the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. After considering several exchange-correlation functionals, it is determined that the SOGGA and GGA-WC functionals are suitable alternatives for calculating the structural properties of the desired compounds. For the calculation of electronic properties, particularly the energy band gap, the GGA-EV functional and the TB-mBJ exchange potential with spin-orbit correction are approved. The results show that the exchange potential TB-mBJ + SOC accurately calculates the band gap of these compounds. In the case of materials such as TlAs, which have negative band gaps, it is found that the exchange potential TB-mBJ is not able to predict this gap; in fact, the gap is set to zero. For the calculation of the effective mass, several methods are used; after comparing with experimental data, it is found that the GGA-PBE and GGA-EV functionals calculate this quantity for small band gap and large band gap materials, respectively; this is done with proper accuracy and of course, the best effective mass results are obtained with the method of hybrid functional HSEbgfit. It is also found that the spin-orbit correction makes the calculated effective mass results closer to the experimental values.

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APA: Copy

Nikoo, a.m., SADEGHI, H., ARAB, A., & HASHEMIFAR, S.J.. (2020). Calculation of the structural and electronic properties of III-V semiconductor compounds using advanced functionals of density functional theory. IRANIAN JOURNAL OF PHYSICS RESEARCH, 20(1 ), 39-48. SID. https://sid.ir/paper/1694/en

Vancouver: Copy

Nikoo a.m., SADEGHI H., ARAB A., HASHEMIFAR S.J.. Calculation of the structural and electronic properties of III-V semiconductor compounds using advanced functionals of density functional theory. IRANIAN JOURNAL OF PHYSICS RESEARCH[Internet]. 2020;20(1 ):39-48. Available from: https://sid.ir/paper/1694/en

IEEE: Copy

a.m. Nikoo, H. SADEGHI, A. ARAB, and S.J. HASHEMIFAR, “Calculation of the structural and electronic properties of III-V semiconductor compounds using advanced functionals of density functional theory,” IRANIAN JOURNAL OF PHYSICS RESEARCH, vol. 20, no. 1 , pp. 39–48, 2020, [Online]. Available: https://sid.ir/paper/1694/en

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