Impact of point defects on electrochromism in WO3

Wennie Wang; Hartwin Peelaers; Jimmy-Xuan Shen; Anderson Janotti; Chris G. Van de Walle

doi:10.1117/12.2303688

23 February 2018 Impact of point defects on electrochromism in WO₃

Wennie Wang, Hartwin Peelaers, Jimmy-Xuan Shen, Anderson Janotti, Chris G. Van de Walle

Proceedings Volume 10533, Oxide-based Materials and Devices IX; 105332C (2018) https://doi.org/10.1117/12.2303688
Event: SPIE OPTO, 2018, San Francisco, California, United States

Abstract

Using hybrid density functional theory, we investigate the influence on electronic structure of common defects and impurities in tungsten oxide (WO₃). As an easily reducible perovskite with the A-site atom missing, high concentrations of foreign dopants and oxygen deficiencies are possible. Our calculations show that both oxygen vacancies and alkali dopants are shallow donors, and we explore the physical origins for this behavior. In particular, we examine whether oxygen vacancies can give rise to localized states or small polarons. Our results show that in crystalline material no such charge localization occurs. We discuss how these results impact electrical conductivity and optical properties.

Citation Download Citation

Wennie Wang, Hartwin Peelaers, Jimmy-Xuan Shen, Anderson Janotti, and Chris G. Van de Walle "Impact of point defects on electrochromism in WO₃", Proc. SPIE 10533, Oxide-based Materials and Devices IX, 105332C (23 February 2018); https://doi.org/10.1117/12.2303688

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