Journal
JOURNAL OF APPLIED PHYSICS
Volume 112, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4747919
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Funding
- National Basic Research Program of China (973 program) [2007CB613302]
- National Science foundation of China [11174180, 20973102]
- Natural Science Foundation of Shandong Province [ZR2011AM009]
- Natural Science Foundation of Xinjiang Uygur Autonomous Region Department of Education [XJEDU2011I52]
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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]
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