Strained band edge characteristics from hybrid density functional theory and empirical pseudopotentials: GaAs, GaSb, InAs and InSb

TL;DR

This paper combines hybrid density functional theory and empirical pseudopotentials to analyze strain effects on the electronic properties of GaAs, GaSb, InAs, and InSb, enabling efficient large-scale simulations of strained semiconductors.

Contribution

It introduces new strain-dependent empirical pseudopotentials based on first-principles calculations for key III-V semiconductors.

Findings

Pseudopotentials perform well near band edges and under anisotropic strain.

Analysis of heavy hole-light hole mixing under different stress directions.

Low cutoff pseudopotentials enable large-scale electronic structure calculations.

Abstract

The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their electronic band structure and deformation potentials subject to various strains based on hybrid density functional theory. Guided by these first-principles results, we develop strain-compliant local pseudopotentials for use in the empirical pseudopotential method (EPM). We demonstrate that the newly proposed empirical pseudopotentials perform well close to band edges and under anisotropic crystal deformations. Using EPM, we explore the heavy hole-light hole mixing characteristics under different stress directions which may be useful in manipulating their transport properties and optical selection rules. The very low 5 Ry cutoff targeted in the generated pseudopotentials paves the way for large-scale EPM-based electronic structure computations involving these lattice mismatched constituents.