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Theoretical study of the electronic and optical properties of rare-earth (RE?=?La, Ce, Pr, Nd, Eu, Gd, Tb)-doped VO2 nanoparticles

Vanadium dioxide (VO2) is an important thermochromic material due to its reversible metal-insulator transition at 340?K. However, the high phase transition temperature of VO2 prevents its practical application in smart windows. Here, we use first-principles calculations to study the effect of rare-earth (RE?=?La, Ce, Pr, Nd, Eu, Gd, Tb) dopants on the variation of the local octahedral volumes, lattice distortion of VO2 and dimerization of the V-V chain in VO2. Interestingly, Tb and La dopants with a concentration of 3.1?at.% decreased the phase transition temperature of VO2 to 206?K and 225?K, respectively. Moreover, three factors, including the V-V chain change, distortion of the REO6 octahedron, and formation of impurity states contributed by RE-f states, assist the phase transition of VO2. Additionally, the incorporation of an RE dopant scaled the band gap of VO2 and further tuned its near-IR absorption. These findings provide novel insights and guidance on chemically tailoring the phase transition of VO2.

» Author: Lanli Chen, Yuchen Liu, Kebing Yang, Panpan Lan, Yuanyuan Cui, Hongjie Luo, Bin Liu, Yanfeng Gao

» Reference: 10.1016/j.commatsci.2019.02.001

» Publication Date: 15/04/2019

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