期刊
NEW JOURNAL OF PHYSICS
卷 23, 期 1, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1367-2630/abd8c2
关键词
semiconductors; defect and impurity; first-principles simulations
资金
- National Natural Science Foundation of China (NSFC) [61722402, 91833302]
- Shanghai Academic/Technology Research Leader [19XD1421300]
- Eastern Scholar Program
- Fok Ying Tung Education Foundation [161060]
- Fundamental Research Funds for the Central Universities
The study found that intrinsic defects and extrinsic impurities in AlAs exhibit similar characteristics to GaAs in terms of formation energies, transition energy levels, and impact on conductivity. Intrinsic defects with high formation energies are not the origin of n-type or p-type conductivity. Extrinsic dopants Mg, Si, C have varying effects on the conductivity, with Mg being an effective p-type dopant, and Si and C's doping effects depending on growth conditions. Cu doping has minimal impact on conductivity.
AlAs is a semiconductor that can form heterostructure, superlattice, and ternary alloy with GaAs. We systematically investigate the formation energies, transition energy levels, as well as defect and carrier densities of intrinsic defects and extrinsic impurities in AlAs using first-principles simulations. Most of the intrinsic defects, including vacancies, antisites and interstitials, show similar features as those of GaAs. Intrinsic defects are found not to be the origin of the n-type or p-type conductivity due to their high formation energies. For extrinsic dopants (Si, C, Mg and Cu), Mg can be an effective p-type dopant under both As-rich and As-poor conditions. Si-doping can introduce either n-type or p-type, depending on the specific growth condition. C serves as a p-type dopant under As-poor and As-moderate conditions, and Cu-doping has little effect on the conductivity.
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