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

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.