The effect of electronegative difference on the electronic structure and visible light photocatalytic activity of N-doped anatase TiO{sub 2} by first-principles calculations

Journal Article · Mon Apr 18 04:00:00 EDT 2011 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.3579199· OSTI ID:21518397

Dongqiu, Zhao; Xiaowei, Huang; Baoli, Tian; Shaomin, Zhou; Yuncai, Li; Zuliang, Du ^[1]

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1. Key Lab for Special Functional Materials of Ministry of Education, Henan University, Kaifeng 475004 (China)

The effect of electronegative difference between nitrogen and oxygen on electronic properties of N-doped anatase TiO{sub 2} has been studied using first-principles calculations. The results indicate that the valence band maximum (VBM) shifts to high energy by 0.27 eV and the band gap states composed of N 2p, O 2p, and Ti 3d states are formed through the three states entering into the gap after N doping. The interactions of three states widen and delocalize the band gap states. The raised VBM and the wide band gap states can improve the visible light photocatalytic activity.

• OSTI ID: 21518397
• Journal Information: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 16 Vol. 98; ISSN APPLAB; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOYS
CALCULATION METHODS
CATALYSIS
CHALCOGENIDES
CHEMISTRY
COMPUTERIZED SIMULATION
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY GAP
INTERACTIONS
MATERIALS
NITROGEN ADDITIONS
NONMETALS
OXIDES
OXYGEN
OXYGEN COMPOUNDS
PHOTOCATALYSIS
PHOTOCHEMISTRY
SEMICONDUCTOR MATERIALS
SIMULATION
TITANIUM COMPOUNDS
TITANIUM OXIDES
TRANSITION ELEMENT COMPOUNDS
VARIATIONAL METHODS