Stabilization of semiconductor surfaces through bulk dopants
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 ( $000\bar{1}$ ) surface covered with half a monolayer of hydrogen. We demonstrate that deviations from thi...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2013-01-01
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| Series: | New Journal of Physics |
| Online Access: | https://doi.org/10.1088/1367-2630/15/8/083009 |
| Summary: | 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 ( $000\bar{1}$ ) 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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| ISSN: | 1367-2630 |