期刊
NEW JOURNAL OF PHYSICS
卷 15, 期 -, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1367-2630/15/8/083009
关键词
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资金
- DFG [951]
- Alexander von Humboldt foundation
- Austrian Science Fund (FWF) [J 3285] Funding Source: researchfish
We show by employing density-functional theory calculations (including a hybrid functional) that ZnO surfaces can be stabilized by bulk dopants. As an example, we study the bulk-terminated ZnO (000 (1) over bar) surface covered with half a monolayer of hydrogen. We demonstrate that deviations from this half-monolayer coverage can be stabilized by electrons or holes from bulk dopants. The electron chemical potential therefore becomes a crucial parameter that cannot be neglected in semiconductor surface studies. As one result, we find that to form the defect-free surface with a half-monolayer coverage of hydrogen for n-type ZnO, ambient hydrogen background pressures are more conducive than high vacuum pressures.
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