Ab initio investigation of structural and electronic properties of tungsten dioxide

Abstract

A detailed study of electronic properties of tungsten dioxide (WO2) has been performed by means of the projector-augmented wave method. Two phases were considered: stable monoclinic, which was characterized as a metallic one, and high-temperature metastable orthorhombic, which was found to be a semiconductor with an energy gap of about 0.6eV. We also show a possibility that oxygen vacancies in the monoclinic tungsten oxide providing the WO1.75 stoichiometry can result in the semiconducting behaviour of this compound as well. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.