title: Boron-tuning transition temperature of vanadium dioxide from rutile to monoclinic phase.
abstract: The effect of the doped boron on the phase transition temperature between the monoclinic phase and the rutile phase of VO2 has been studied by performing first-principles calculations. It is found that the phase transition temperature decreases linearly with increasing the doping level of B in each system, no matter where the B atom is in the crystal. More importantly, the descent of the transition temperature is predicted to be as large as 83 K/at. % B, indicating that the boron concentration of only 0.5% can cause the phase transition at room temperature. These findings provide a new routine of modulating the phase transition of VO2 and pave a way for the practicality of VO2 as an energy-efficient green material.
authors.affiliation: Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
authors.forename: J J
authors.initials: JJ
authors.lastname: Zhang
authors.affiliation: Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
authors.forename: H Y
authors.initials: HY
authors.lastname: He
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
authors.forename: Y
authors.initials: Y
authors.lastname: Xie
authors.affiliation: Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
authors.forename: B C
authors.initials: BC
authors.lastname: Pan