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Strained band edge characteristics from hybrid density functional theory and empirical pseudopotentials: GaAs, GaSb, InAs and InSb
- Source :
- Journal of Physics D: Applied Physics
- Publication Year :
- 2016
- Publisher :
- Institute of Physics Publishing Ltd., 2016.
-
Abstract
- WOS: 000369480800013<br />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.<br />TUBITAK; Scientific and Technological Research Council of Turkey [112T178]<br />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).
- 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
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Journal :
- Journal of Physics D: Applied Physics
- Accession number :
- edsair.doi.dedup.....2823c3da8efbde98e4236c32f1f89eb0