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Electronic and optical properties of monoclinic and rutile vanadium dioxide

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Abstract

The electronic and optical properties of vanadium dioxide are investigated in the frameworks of density functional theory and GGA+U, in detail. It is found that, the metal–insulator transition in VO2 is induced by the on-site correlation effects, accompanied with a distinct charge-transfer. Unlike that in rutile phase, the energy gap in the monoclinic phase opens suddenly and abruptly, which is consistent with the experimental observation. The calculated indirect energy gap (0.32 eV) and the direct energy gap (0.58 eV) can be used to theoretically interpret the experimental optical transmission at 0.31 eV and the optical energy gap 0.6 eV, respectively. Consequently, both of them are confirmed by our optical calculation. Furthermore, our calculated optical absorption peaks agree with the experiment very well.

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Acknowledgements

This work is supported by the major research program from the Ministry of Science and Technology of China under Grant No. 2009CB939901. Numerical computation of this work was carried out on the Parallel Computer Cluster of Institute for Condensed Matter Physics (ICMP) at School of Physics, Peking University.

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Authors and Affiliations

  1. Department of Physics, Tianjin Polytechnic University, 300160, Tianjin, China

    Guang-Hua Liu

  2. School of Physics, Peking University, 100871, Beijing, China

    Guang-Hua Liu & Rui Wen

  3. Graduate Department, Tianjin Polytechnic University, 300160, Tianjin, China

    Xiao-Yan Deng

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  1. Guang-Hua Liu
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  2. Xiao-Yan Deng
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  3. Rui Wen
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Correspondence to Guang-Hua Liu.

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Liu, GH., Deng, XY. & Wen, R. Electronic and optical properties of monoclinic and rutile vanadium dioxide. J Mater Sci 45, 3270–3275 (2010). https://doi.org/10.1007/s10853-010-4338-2

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  • DOI: https://doi.org/10.1007/s10853-010-4338-2

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