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

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 hybridizat...

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Bibliographic Details
Published in:IOP conference series. Materials Science and Engineering 2018-01, Vol.292 (1)
Main Authors: Lu, M F, Zhou, C P, Li, Q Q, Zhang, C L, Shi, H F
Format: Article
Language:English
Subjects:
Catalytic activity
Conduction bands
Density functional theory
Doping
Energy gap
Energy levels
First principles
Light irradiation
Mathematical analysis
Photocatalysis
Titanium
Transition metals
Valence band
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Summary: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 InNbO4 as 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.
ISSN:1757-8981
1757-899X
DOI:10.1088/1757-899X/292/1/012020