First-principles study of diffusion behaviour of point defects in the O-terminated （0001） surface in wurtzite ZnO

A detailed first-principles study of the diffusion behaviour of point defects in the O-terminated （0001） surface in wnrtzite ZnO was performed. The 0 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 a...

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Published in:Chinese physics B 2010 (1), p.257-261
Main Author: 黄贵洋 王崇愚 王建涛
Format: Article
Language:English
Subjects:
扩散行为
氧化锌
点缺陷
第一性原理
纤锌矿
行为研究
表面扩散
表面迁移
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description A detailed first-principles study of the diffusion behaviour of point defects in the O-terminated （0001） surface in wnrtzite ZnO was performed. The 0 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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subjects 扩散行为
氧化锌
点缺陷
第一性原理
纤锌矿
行为研究
表面扩散
表面迁移
title First-principles study of diffusion behaviour of point defects in the O-terminated （0001） surface in wurtzite ZnO
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