Hydrogen-doping induced reduction in the phase transition temperature of VO2: a first-principles study
Yuanyuan Cui,Lanli Chen,Yanfeng Gao
Physical Chemistry Chemical Physics Pub Date : 07/27/2015 00:00:00 , DOI:10.1039/C5CP03267A
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.

Graphical abstract: Hydrogen-doping induced reduction in the phase transition temperature of VO2: a first-principles study