期刊
JOURNAL OF APPLIED PHYSICS
卷 113, 期 1, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4772708
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资金
- National Science Foundation [CHE-1230246]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Ohio Research Scholar Program (ORSP)
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1230246] Funding Source: National Science Foundation
The electronic properties of intrinsic and extrinsic defects in Zn3P2 are studied by density-functional theory with hybrid functional method. Our results show that undoped Zn3P2 should be intrinsically p-type with Zn vacancies as the responsible shallow acceptors. Na or Cu doping is expected to result in improved p-type conductivity as compared to intrinsic Zn3P2. S or Al doping may lead to weak n-type Zn3P2. Doping of Mg does not produce good n-type Zn3P2, consistent with experimental observations. Contradicting to conventional wisdom, an interstitial P in Zn3P2 is not a triple-hole acceptor and a P vacancy in Zn3P2 is not a triple-electron donor. Instead, we find that the interstitial P is actually a single-hole acceptor, and the P vacancy is a single-electron donor. The origins of these unusual behaviors are discussed. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4772708]
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