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Electronic Structure and Optical Properties of LiBiO3 Doped with V, Nb, and Ta

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Abstract

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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Authors and Affiliations

  1. School of Information & Electrical Engineering, Zhejiang University City College, Hangzhou, 310015, China

    Gang Bi  (毕岗)

  2. College of Information Science and Electronic Engineering, Zhejiang University, Hangzhou, 310027, China

    Jia Kang  (康佳) & Gang Bi  (毕岗)

Authors
  1. Jia Kang  (康佳)
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  2. Gang Bi  (毕岗)
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Correspondence to Gang Bi  (毕岗).

Additional information

Funded by the National Natural Science Foundation of China (No.61275108) and the Natural Science Foundation of Zhejiang province in China (Nos.LY15F050009 and Y111049)

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Kang, J., Bi, G. Electronic Structure and Optical Properties of LiBiO3 Doped with V, Nb, and Ta. J. Wuhan Univ. Technol.-Mat. Sci. Edit. 33, 863–870 (2018). https://doi.org/10.1007/s11595-018-1905-x

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  • DOI: https://doi.org/10.1007/s11595-018-1905-x

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