【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
【机 构】
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College of Information Science and Electronic Engineering, Zhejiang University, Hangzhou 310027, Chi
【出 处】
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武汉理工大学学报（材料科学版）（英文版）
论文部分内容阅读
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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