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Carrier-induced absorption as a mechanism for electrochromism in tungsten trioxide

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Abstract

We present a first-principles investigation on the optical absorption of tungsten trioxide, an electrochromic material. Using state-of-the-art techniques, the absorption spectra are calculated for the cubic, monoclinic, and amorphous phases. For both crystalline and disordered structures, doping induces strong absorption in the infrared. Absorption in the visible range increases with the degree of structural distortion; the absorption coefficient in the blue exceeds 103 cm−1 at doping levels above 1020 cm−3 in the monoclinic phase. Increased disorder in disordered structures significantly enhances the visible-range absorption. We identify the microscopic mechanism as optical absorption originating at conduction-band-derived states that are filled by doping.

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Acknowledgments

The authors thank A. Janotti, K. Krishnaswamy, S. J. Allen, and M. McCluskey for fruitful discussions. This work was supported by the US Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-FG02-07ER46434. W. W. acknowledges this material is based upon the work supported by the National Science Foundation (NSF) Graduate Research Fellowship under Grant No. DGE 1144085. Computational resources were provided by the Center for Scientific Computing at the CNSI and MRL: an NSF MRSEC (DMR-1720256) and NSF CNS-0960316; the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by NSF Grant No. ACI-1548562; and in part by an ONR grant and computer time from the DOD High Performance Computing Modernization Program at the AFRL DSRC and ERDC DSRC under Project No. ONRDC36953418.

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Authors and Affiliations

  1. Materials Department, University of California, Santa Barbara, California, 93106-5050, USA

    Wennie Wang, Hartwin Peelaers & Chris G. Van de Walle

  2. Department of Physics, University of California, Santa Barbara, California, 93106-9530, USA

    Jimmy-Xuan Shen

Authors
  1. Wennie Wang
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  2. Hartwin Peelaers
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  3. Jimmy-Xuan Shen
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  4. Chris G. Van de Walle
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Correspondence to Wennie Wang.

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The supplementary material for this article can be found at {rs|https://doi.org/10.1557/mrc.2018.115|url|}.

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Wang, W., Peelaers, H., Shen, JX. et al. Carrier-induced absorption as a mechanism for electrochromism in tungsten trioxide. MRS Communications 8, 926–931 (2018). https://doi.org/10.1557/mrc.2018.115

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