title: Hydrogen-doping induced reduction in the phase transition temperature of VO2: a first-principles study.
abstract: VO2 is a promising thermochromic material that can intelligently control the transmittance of sunlight in the near-infrared region in response to temperature change, although the high phase transition temperature (Tc) of 340 K restricts its wide application. Our first-principles calculations show that hydrogen is an efficient dopant which can stabilize the metallic VO2 phase at ambient temperature through reducing Tc by 38 K/at% H. The reduction in Tc is coupled with the changes in atomic and electronic structures, i.e., the V-V chains feature the dimerization characteristics in H-doped VO2(R) and the V-O bonds become less ionic due to the formation of a typical H-O covalent bond. In addition, hydrogen-doped VO2 is more sensitive to external strain as compared with pure VO2, implying that Tc can be further regulated through a combination of H-doping and strain.
authors.affiliation: School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China. sqshi@shu.edu.cn yfgao@shu.edu.cn.
authors.forename: Yuanyuan
authors.initials: Y
authors.lastname: Cui
authors.forename: Siqi
authors.initials: S
authors.lastname: Shi
authors.forename: Lanli
authors.initials: L
authors.lastname: Chen
authors.forename: Hongjie
authors.initials: H
authors.lastname: Luo
authors.forename: Yanfeng
authors.initials: Y
authors.lastname: Gao