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

Author

Listed:
  • 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)

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.

Suggested Citation

  • Waqas Mahmood & Arfan Bukhtiar & Muhammad Haroon & Bing Dong, 2020. "First principles calculations on theoretical band gap improvement of IIIA-VA zinc-blende semiconductor InAs," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 31(12), pages 1-11, December.
    • Handle: RePEc:wsi:ijmpcx:v:31:y:2020:i:12:n:s0129183120501788
    DOI: 10.1142/S0129183120501788
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