Effects of B site doping on electronic structures of InNbO4 based on hybrid density functional calculations

2nd International Conference on New Material and Chemical Industry

材料科学;化学工业

Lu, M.F.^1 ; Zhou, C.P.^1 ; Li, Q.Q.^1 ; Zhang, C.L.^1,2 ; Shi, H.F.^1,2

School of Science, Jiangnan University, Wuxi

214122, China^1

Department of Physics, Nanjing University, Nanjing

210093, China^2

关键词: B -site doping;    First principle calculations;    Hybrid density functional calculations;    Localized levels;    Photocatalytic activities;    Transition metal elements;    Visible-light irradiation;    Visible-light response;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/292/1/012020/pdf
DOI  :  10.1088/1757-899X/292/1/012020

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

In order to improve the photocatalytic activity under visible-light irradiation, we adopted first principle calculations based on density functional theory (DFT) to calculate the electronic structures of B site transition metal element doped InNbO4. The results indicated that the complete hybridization of Nb 4d states and some Ti 3d states contributed to the new conduction band of Ti doped InNbO4, barely changing the position of band edge. For Cr doping, some localized Cr 3d states were introduced into the band gap. Nonetheless, the potential of localized levels was too positive to cause visible-light reaction. When it came to Cu doping, the band gap was almost same with that of InNbO4as well as some localized Cu 3d states appeared above the top of VB. The introduction of localized energy levels benefited electrons to migrate from valence band (VB) to conduction band (CB) by absorbing lower energy photons, realizing visible-light response.