4.6 Article

Intrinsic defect in BiNbO4: A density functional theory study

期刊

JOURNAL OF APPLIED PHYSICS
卷 112, 期 4, 页码 -

出版社

AMER INST PHYSICS
DOI: 10.1063/1.4747919

关键词

-

资金

  1. National Basic Research Program of China (973 program) [2007CB613302]
  2. National Science foundation of China [11174180, 20973102]
  3. Natural Science Foundation of Shandong Province [ZR2011AM009]
  4. Natural Science Foundation of Xinjiang Uygur Autonomous Region Department of Education [XJEDU2011I52]

向作者/读者索取更多资源

Formation energies, transition energy levels, and electronic properties of various intrinsic defects in BiNbO4 systems are studied based on the first-principles density-functional theory. Our results indicate that the acceptor defects form easier than donor defects under O rich condition, while it is opposite under Bi rich condition. Under O-rich condition, Bi vacancies (Bi-vac) leading to p-type conductivity are the dominant intrinsic defects, whereas O vacancies (O-vac) inducing moderate n-type conductivity are the dominant intrinsic defects under Bi-rich condition. Among these intrinsic defects, O-vac is a deep donor; to the contrary, Bi-vac is found to be a shallow acceptor which is benefit to the separation and migration of the photogenerated carriers. Consequently, the BiNbO4 with Bi-vac under O-rich growth condition should be of better photocatalytic performance. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4747919]

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.6
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据