Electronic and optical properties of Mg-, F-doped and Mg\F-codoped M1-VO2 via hybrid density functional calculations

The energetic, electronic structures and optical properties of Mg-, F-doped and Mg\F-codoped M-1-VO2 systems have been investigated using first-principles calculations with the HSE06 functional theory. The results show that the energetic stability can be easily prepared the desirables Mg-doped at O-rich conditions, and F- and Mg\F-codoped VO2 at V-rich conditions. In addition, the incorporation of F and Mg into M-1-VO2 serves to reduce the absorption under visible-light irradiation. Consequently, the band-gap is widened between lower d(parallel to) and pi* sub-bands; this is due to the internal stress induced by Mg atom along a-axis, and the high electronegativity of F atoms compared to that of O atoms. (C) 2015 Elsevier B.V. All rights reserved.