First-principles Investigation on the Electrical and Structural Characteristics of VO<sub>2</sub> (M) and VO<sub>2</sub> (R)

Abstract

VO2 is promising sensing material for gas selection, and it has appealed to great attention. The structures of VO2 (M) and VO2 (R) crystal have been studied through the first principles. We investigated band structure, the density of states (DOS) and charge density difference of phases of VO2, the results show that when VO2 (M) is transformed into VO2 (R), the structure changes from semiconductor to conductor. The special property is expected to be used in gas sensors, lithium batteries, catalysis, supercapacitors and other fields. The basic findings of this calculation will be conducive to better comprehending of the characteristics and performance of VO2 crystal as a gas sensor material.