1. Strained band edge characteristics from hybrid density functional theory and empirical pseudopotentials: GaAs, GaSb, InAs and InSb
- Author
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Cem Sevik, Aslı Çakan, Ceyhun Bulutay, Anadolu Üniversitesi, Mühendislik Fakültesi, and Sevik, Cem
- Subjects
Strain in semiconductors ,Acoustics and Ultrasonics ,Electronic Band Structure ,02 engineering and technology ,7. Clean energy ,01 natural sciences ,Strain In Semiconductors ,Strain ,Gallium arsenide ,Lattice (order) ,Indium antimonides ,Molecular symmetry ,Density Functional Theory ,Condensed Matter - Materials Science ,Condensed matter physics ,Optical properties ,Deformation potential ,Band structure ,Gallium alloys ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,Hybrid Functionals ,Deformation ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,Density functional theory ,0210 nano-technology ,Hybrid density functional theory ,Electronic structure ,Materials science ,FOS: Physical sciences ,Crystal symmetry ,Electronic band structure ,Empirical pseudopotential method ,Pseudopotential ,Condensed Matter::Materials Science ,0103 physical sciences ,Semiconducting gallium ,010306 general physics ,Empirical Pseudopotential Method ,Local pseudopotentials ,business.industry ,Time varying systems ,Optical selection rules ,Materials Science (cond-mat.mtrl-sci) ,Hybrid functional ,Mixing characteristics ,Deformation Potential ,Semiconductor ,Anisotropy ,Hybrid functionals ,business - Abstract
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).
- Published
- 2016