Ab Initio Calculation of Accurate Electronic and Transport Properties of Zinc Blende Gallium Antimonide (zb-GaSb)
Open Access
- 1 January 2022
- journal article
- research article
- Published by Scientific Research Publishing, Inc. in Journal of Modern Physics
- Vol. 13 (04), 414-431
- https://doi.org/10.4236/jmp.2022.134029
Abstract
This article reports the results of our investigations on electronic and transport properties of zinc blende gallium antimonide (zb-GaSb). Our ab-initio, self-consistent and non-relativistic calculations used a local density approximation potential (LDA) and the linear combination of atomic orbital formalism (LCAO). We have succeeded in performing a generalized minimization of the energy, using the Bagayoko, Zhao and Williams (BZW) method, to reach the ground state of the material while avoiding over-complete basis sets. Consequently, our results have the full physical content of density functional theory (DFT) and agree with available, corresponding experimental data. Using an experimental room temperature lattice constant of 6.09593?, we obtained a direct band gap of 0.751 eV, in good agreement with room temperature measurements. Our results reproduced the experimental locations of the peaks in the total density of valence states as well as the measured electron and hole effective masses. Hence, this work points to the capability of ab-initio DFT calculations to inform and to guide the design and the fabrication of semiconductor based devices—provided a generalized minimization of the energy is performed.Keywords
This publication has 64 references indexed in Scilit:
- Density functional theory description of electronic properties of wurtzite zinc oxideJournal of Physics and Chemistry of Solids, 2013
- Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functionalJournal of Physics: Condensed Matter, 2012
- Physical Properties of III-Antiminodes — a First Principles StudyCommunications in Theoretical Physics, 2009
- Optical characterization of semiconductor materials by using FTIR-PASJournal of Physics: Conference Series, 2008
- Ab initio Studies of the Band Parameters of III–V and II–VI Zinc-Blende SemiconductorsSemiconductors, 2005
- Computational band-structure engineering of III–V semiconductor alloysApplied Physics Letters, 2001
- Corrections to density-functional theory band gapsPhysical Review B, 1998
- Total-energy calculations for Si with a first-principles linear-combination-of-atomic-orbitals methodPhysical Review B, 1982
- Ground State of the Electron Gas by a Stochastic MethodPhysical Review Letters, 1980
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965