Electronic structures of III-V zinc-blende semiconductors from atomistic first principles

TL;DR

This paper presents a first-principles density functional theory analysis of electronic structures in all III-V zinc-blende semiconductors, achieving accurate band gaps and effective masses for quantum transport predictions.

Contribution

It introduces a semi-local exchange functional within DFT for precise electronic structure calculations of III-V semiconductors.

Findings

Calculated band gaps match experimental data well

Effective masses are accurately predicted

The method enables reliable quantum transport simulations

Abstract

For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor compounds. Our calculations are from density functional theory with the semi-local exchange proposed recently [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)], within the linear muffin tin orbital scheme. The calculated band gaps and effective masses are compared to experimental data and good quantitative agreement is obtained. Using the theoretical scheme presented here, quantum transport in nanostructures of III-V compounds can be confidently predicted.