First principles calculations on theoretical band gap improvement of IIIA-VA zinc-blende semiconductor InAs

Waqas Mahmood, Arfan Bukhtiar, Muhammad Haroon and Bing Dong
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Waqas Mahmood: School of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240, P. R. China
Arfan Bukhtiar: #x2020;Centre of Excellence in Solid State Physics, University of the Punjab, Lahore 54590, Pakistan
Muhammad Haroon: #x2021;Department of Physics, The University of Lahore, Lahore 55150, Pakistan
Bing Dong: School of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240, P. R. China

International Journal of Modern Physics C (IJMPC), 2020, vol. 31, issue 12, 1-11

Abstract: The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials. The optimal lattice parameter, direct band gap, static dielectric constant, phonon frequencies and Born effective charges calculated by treating In-4d electrons as valence states are in satisfactory agreement with other reported theoretical and experimental findings. The calculated band gap is reasonably accurate and improved in comparison to other findings. This work will be useful for more computational studies related to semiconductor devices.

Keywords: CASTEP; zinc-blende InAs; density functional theory; local density approximation; norm-conserving pseudopotentials (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1142/S0129183120501788

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