Chinese Journal of Nature ›› 2015, Vol. 37 ›› Issue (4): 251-260.doi: 10.3969/j.issn.0253-9608.2015.04.002

• Review Article • Previous Articles     Next Articles

Research progress in the first-principles calculations of phase transition mechanism and doping of VO2

CUI Yuanyuan, CHEN Lanli, YAN Liuming, REN Qinghua, SHI Siqi①③, ZHANG Wenqing, LUO Hongjie①③, GAO Yanfeng①③   

  1. ①College of Materials Science and Engineering, Shanghai University, Shanghai 200444, China; ②College of Sciences, Shanghai University, Shanghai 200444, China; ③ Materials Genome Institute, Shanghai University, Shanghai 200444, China
  • Received:2015-05-15 Online:2015-08-25 Published:2015-09-16
  • Contact: GAO Yanfeng,

Abstract: VO2, which undergoes semiconducting-metallic phase transition, is a promising thermochromic material that can intelligently control the transmittance of sunlight in the near-infrared region in response to ambient temperature changes. This characteristic makes VO2 valuable for applications to thermal switches, optical sensors, information storage devices, smart windows and uncooled focal plane detectors. In the present review, we firstly introduced the physical and chemical property and the present experimental investigations of VO2 briefly. And then we discussed in detail on the research progress in the first-principles calculations
of the phase transition mechanism of VO2, and indicated that a coupling of Mott transition and Peierls transition may exist in the VO2 phase transition. After that, we discussed the application of first-principles calculations in the study of modification of VO2 through doping of either metallic or nonmetallic elements. Moreover, we pointed out the great conflicts of calculation results from different calculation methods, and more cautious should be paid when dealing with these issues. Finally, a prediction of the developing trends of first-principles calculations in the study of VO2 was summarized.