First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO |
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Authors: | Huang Gui-Yang Wang Chong-Yu and Wang Jian-Tao |
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Institution: | Department of Physics, Tsinghua University, Beijing 100084, China; Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China |
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Abstract: | A detailed first-principles study of the diffusion behaviour of point
defects in the O-terminated (0001) surface in wurtzite ZnO was performed.
The O vacancy and interstitial are found to diffuse much more easily in
surface than in bulk. The Zn vacancy has a similar migration barrier for
both bulk and surface, but has much smaller barrier for the diffuse-in
process. The Zn interstitial is difficult to diffuse in the surface
directly, but it can diffuse into the bulk relatively easily. Specific
values of corresponding migration barriers are obtained. |
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Keywords: | semiconductor surface diffusion first-principles
calculation |
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