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First-principle study of electronic structure and optical properties of Au-doped VO2

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Abstract

The electronic structure and optical properties of VO2 and Au-VO2 were studied using density functional theory. The calculation results show that the interaction between Au and O is stronger than that between V and O. There exists not only the covalent bonding but also ionic bonding in Au—O bond. The band gap of Au-VO2 is smaller than that of VO2, while the dielectric constant, conductivity, and intensity of optical absorption of Au-VO2 are larger than those of VO2.

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Authors and Affiliations

  1. College of Materials Science and Engineering, Guangxi University, Nanning, 530004, China

    De-wei Huang  (黄德伟), Cui-hua Zhao  (赵翠华) & Wei-zhou Li  (李伟洲)

  2. Guangxi Colleges and University Key Laboratory of Minerals Engineering, Guangxi University, Nanning, 530004, China

    Jian-hua Chen  (陈建华) & Yu-qiong Li  (李玉琼)

Authors
  1. De-wei Huang  (黄德伟)
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  2. Cui-hua Zhao  (赵翠华)
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  3. Jian-hua Chen  (陈建华)
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  4. Yu-qiong Li  (李玉琼)
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  5. Wei-zhou Li  (李伟洲)
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Corresponding author

Correspondence to Cui-hua Zhao  (赵翠华).

Additional information

Foundation item: Project(2014GXNSFAA118342) supported by Guangxi Natural Science Foundation, China; Project supported by Open Foundation of Guangxi Key Laboratory for Advanced Materials and Manufacturing Technology, China; Project supported by High-level Innovation Team and Outstanding Scholar Program in Guangxi Colleges (the second batch), China

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Huang, Dw., Zhao, Ch., Chen, Jh. et al. First-principle study of electronic structure and optical properties of Au-doped VO2 . J. Cent. South Univ. 24, 270–275 (2017). https://doi.org/10.1007/s11771-017-3427-7

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  • DOI: https://doi.org/10.1007/s11771-017-3427-7

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