Electronic Structure and Optical Properties of LiBiO3 Doped with V,Nb,and Ta
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2018年第4期
论文作者：康佳 毕岗
文章页码：863 - 870
摘 要：The crystal structure, band structure, density of states, Mulliken charge, bond population and optical properties for LiBi1-xMxO3（M=V, Nb, and Ta） were investigated using hybrid density functional theory. It was found that LiBiO3 doped with V, Nb, and Ta presented distinctly stronger covalent interactions in M-O（M=V, Nb, and Ta） than Bi-O, thus resulting in mild distortion of the structure and facilitating the separation of photogenerated carriers. Furthermore, the hybridizations of Bi-6s, M-d（M=V, Nb, and Ta） and O-2p widened the valence and conduction bands, which promoted transmission of photogenerated carriers in the band edge and thus caused better photocatalytic performance.
康佳1，毕岗2,1
1. College of Information Science and Electronic Engineering, Zhejiang University2. School of Information & Electrical Engineering, Zhejiang University City College
摘 要：The crystal structure, band structure, density of states, Mulliken charge, bond population and optical properties for LiBi1-xMxO3（M=V, Nb, and Ta） were investigated using hybrid density functional theory. It was found that LiBiO3 doped with V, Nb, and Ta presented distinctly stronger covalent interactions in M-O（M=V, Nb, and Ta） than Bi-O, thus resulting in mild distortion of the structure and facilitating the separation of photogenerated carriers. Furthermore, the hybridizations of Bi-6s, M-d（M=V, Nb, and Ta） and O-2p widened the valence and conduction bands, which promoted transmission of photogenerated carriers in the band edge and thus caused better photocatalytic performance.
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