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

WOS: 000369480800013
The properties of a semiconductor are 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 the 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.
TUBITAK; Scientific and Technological Research Council of Turkey [112T178]
We would like to thank TUBITAK, The Scientific and Technological Research Council of Turkey for their financial support through project No. 112T178. The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).