Atomic and electronic structures of charge-doping VO 2 : first-principles calculations.

Lan-Li ChenYuanyuan CuiHongjie LuoYanfeng Gao
Published in: RSC advances (2020)
The atomic and electronic structures of charge-doping VO 2 are investigated by using first-principles calculations. Hole doping is more conducive to stabilizing the structure of VO 2 than electron doping. The controllable phase transition temperature is coupled with changes in atomic and electronic structures. With the increase in hole density, the V-V chains and twisting angle experience a dramatic change, and the band gap (0.69-0 eV) is rapidly reduced due to orbital switching between the d x 2 - y 2 and d z 2 /d yz orbitals. However, as the electron density increases, the band gap (0.69-0.502 eV) narrows slightly, while the V-O bond lengths significantly increase. The current results provide up a variable way to tune the VO 2 phase transition temperature through charge-doping.