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Issue 27, 2016
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Role of oxygen vacancies in crystalline WO3

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Abstract

Oxygen vacancies have been invoked to explain electrochromic behavior in WO3, but the microscopic mechanism behind this phenomenon remains under debate. We use hybrid density functional theory to investigate the local atomic relaxations, formation energy, and possible charge states of the various configurations of the oxygen vacancy in the monoclinic and cubic phase of WO3. Our results indicate that the oxygen vacancy is a shallow donor, most stable in the +2 charge state (V2+O), and does not introduce deep levels in the band gap. We therefore conclude that the oxygen vacancy in WO3 simply introduces carriers to the conduction band, and discuss its implications on observed material properties, including electrical conductivity and electrochromism.

Graphical abstract: Role of oxygen vacancies in crystalline WO3

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Publication details

The article was received on 22 Apr 2016, accepted on 20 Jun 2016 and first published on 20 Jun 2016


Article type: Paper
DOI: 10.1039/C6TC01643J
Citation: J. Mater. Chem. C, 2016,4, 6641-6648
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    Role of oxygen vacancies in crystalline WO3

    W. Wang, A. Janotti and C. G. Van de Walle, J. Mater. Chem. C, 2016, 4, 6641
    DOI: 10.1039/C6TC01643J

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