Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations
Abstract
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.
- Authors:
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1239860
- Alternate Identifier(s):
- OSTI ID: 1263648
- Report Number(s):
- SAND-2015-7978J
Journal ID: ISSN 2469-9950; PRBMDO; 125201
- Grant/Contract Number:
- AC04-94AL85000
- Resource 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
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 97 MATHEMATICS AND COMPUTING
Citation Formats
Schultz, Peter A. Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations. United States: N. p., 2016.
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. https://doi.org/10.1103/PhysRevB.93.125201
Schultz, Peter A. Tue .
"Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations". United States. https://doi.org/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 = {Tue Mar 01 00:00:00 EST 2016},
month = {Tue Mar 01 00:00:00 EST 2016}
}
https://doi.org/10.1103/PhysRevB.93.125201
Search WorldCat to find libraries that may hold this journalWeb of Science