Atomic and electronic structures of charge-doping VO2: first-principles calculations. Issue 32 (15th May 2020)

• Record Type: Journal Article
• Authors: Chen, Lanli; Cui, Yuanyuan; Luo, Hongjie; Gao, Yanfeng
• Is Part Of: RSC advances. Volume 10:Issue 32(2020)
• Page Start: 18543
• Page End: 18552
• Publication Date: 2020-05-15
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d0ra02420a
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The controllable phase transition temperature in charge doping VO2 is coupled with changes in the atomic and electronic structures. The current results provide a variable way to tune the VO2 phase transition temperature through charge doping. Abstract : The atomic and electronic structures of charge-doping VO2 are investigated by using first-principles calculations. Hole doping is more conducive to stabilizing the structure of VO2 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 VO2 phase transition temperature through charge-doping.