Ecomaterials and Renewable Energy Research Center, Department of Physics, Nanjing University, Nanjing 210093, People's Republic of China.
Phys Chem Chem Phys. 2011 Mar 14;13(10):4746-53. doi: 10.1039/c0cp01871f. Epub 2011 Jan 31.
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 BiVO(4). 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.
单斜斜方铋钒酸铋是一种具有广泛应用的重要材料。然而，其电子结构和光学性质仍未被完全理解。本工作采用密度泛函理论计算，以理解 BiVO(4)的能带结构、态密度和投影波函数。特别地，我们更注重其结构与性质之间的内在关系。基于计算结果，提出了其分子轨道成键结构，并在可见光区观察到明显的光学各向异性现象。此外，发现其略微扭曲的晶体结构增强了 Bi 6s 态的孤对电子的影响，导致其具有特殊的光学性质和优异的光催化活性。
