期刊
PHYSICAL REVIEW B
卷 97, 期 5, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.97.054112
关键词
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资金
- Center for Low Energy Systems Technology (LEAST), one of the six SRC STARnet Centers - MARCO
- Center for Low Energy Systems Technology (LEAST), one of the six SRC STARnet Centers - DARPA
- NSF MRSEC program [DMR-1121053]
- NSF [ACI1053575, CNS-0960316]
- NSF MRSEC [DMR-1121053]
The perovskite stannates (ASnO(3); A = Ba, Sr, Ca) are promising for oxide electronics, but control of n-type doping has proved challenging. Using first-principles hybrid density functional calculations, we investigate La dopants and explore the formation of compensating acceptor defects. We find that La on the A site always behaves as a shallow donor, but incorporation of La on the Sn site can lead to self-compensation. At low La concentrations and in O-poor conditions, oxygen vacancies form in BaSnO3. A-site cation vacancies are found to be dominant among the native compensating centers. Compared to BaSnO3, charge compensation is a larger problem for the wider-band-gap stannates, SrSnO3 and CaSnO3, a trend we can explain based on conduction-band alignments. The formation of compensating acceptor defects can be inhibited by choosing oxygen-poor (cation-rich) growth or annealing conditions, thus providing a pathway for improved n-type doping.
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