Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations
For the purposes of making reliable first-principles predictions of defect energies in semiconductors, it is crucial to distinguish between effective-mass-like defects, which cannot be treated accurately with existing supercell methods, and deep defects, for which density functional theory calculations can yield reliable predictions of defect energy levels. The gallium antisite defect GaAs is often associated with the 78/203 meV shallow double acceptor in Ga-rich gallium arsenide. Within a conceptual framework of level patterns, analyses of structure and spin stabilization can be used within a supercell approach to distinguish localized deep defect states from shallow acceptors such as B _{As}. This systematic approach determines that the gallium antisite supercell results has signatures inconsistent with an effective mass state and cannot be the 78/203 shallow double acceptor. Lastly, the properties of the Ga antisite in GaAs are described, total energy calculations that explicitly map onto asymptotic discrete localized bulk states predict that the Ga antisite is a deep double acceptor and has at least one deep donor state.
- Publication Date:
- Report Number(s):
- SAND-2015-7978J
Journal ID: ISSN 2469-9950; PRBMDO; 644875
- Grant/Contract Number:
- AC04-94AL85000
- Type:
- Published Article
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 93; Journal Issue: 12; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Research Org:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org:
- USDOE National Nuclear Security Administration (NNSA)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 97 MATHEMATICS AND COMPUTING
- OSTI Identifier:
- 1239860
- Alternate Identifier(s):
- OSTI ID: 1263648
Schultz, Peter A. Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations. United States: N. p.,
Web. doi:10.1103/PhysRevB.93.125201.
Schultz, Peter A. Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations. United States. doi:10.1103/PhysRevB.93.125201.
Schultz, Peter A. 2016.
"Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations". United States.
doi:10.1103/PhysRevB.93.125201.
@article{osti_1239860,
title = {Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations},
author = {Schultz, Peter A.},
abstractNote = {For the purposes of making reliable first-principles predictions of defect energies in semiconductors, it is crucial to distinguish between effective-mass-like defects, which cannot be treated accurately with existing supercell methods, and deep defects, for which density functional theory calculations can yield reliable predictions of defect energy levels. The gallium antisite defect GaAs is often associated with the 78/203 meV shallow double acceptor in Ga-rich gallium arsenide. Within a conceptual framework of level patterns, analyses of structure and spin stabilization can be used within a supercell approach to distinguish localized deep defect states from shallow acceptors such as BAs. This systematic approach determines that the gallium antisite supercell results has signatures inconsistent with an effective mass state and cannot be the 78/203 shallow double acceptor. Lastly, the properties of the Ga antisite in GaAs are described, total energy calculations that explicitly map onto asymptotic discrete localized bulk states predict that the Ga antisite is a deep double acceptor and has at least one deep donor state.},
doi = {10.1103/PhysRevB.93.125201},
journal = {Physical Review B},
number = 12,
volume = 93,
place = {United States},
year = {2016},
month = {3}
}