期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 13, 期 10, 页码 4746-4753出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp01871f
关键词
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资金
- National Basic Research Program of China (973 Program) [2007CB613301, 2007CB613305]
- China-Japan cooperation project of science and technology [2009DFA61090]
- National Natural Science Foundation of China [50732004, 21073090]
- Jiangsu Provincial Science and Technology Research Program [BK2008028, BE2009140]
Monoclinic clinobisvanite bismuth vanadate is an important material with wide applications. However, its electronic structure and optical properties are still not thoroughly understood. Density functional theory calculations were adopted in the present work, to comprehend the band structure, density of states, and projected wave function of BiVO4. In particular, we put more emphasis upon the intrinsic relationship between its structure and properties. Based on the calculated results, its molecular-orbital bonding structure was proposed. And a significant phenomenon of optical anisotropy was observed in the visible-light region. Furthermore, it was found that its slightly distorted crystal structure enhances the lone-pair impact of Bi 6s states, leading to the special optical properties and excellent photocatalytic activities.
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