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

TL;DR

This paper uses density functional theory to study and improve the theoretical prediction of the band gap in zinc-blende InAs, a IIIA-VA semiconductor, by analyzing its structural, electronic, dielectric, and vibrational properties.

Contribution

It provides improved theoretical calculations of InAs properties, especially the band gap, by treating In-4d electrons as valence states within DFT.

Findings

Calculated band gap is more accurate and improved compared to previous studies.

Structural and vibrational properties agree well with experimental data.

Dielectric constants and phonon frequencies are reliably predicted.

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.