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 00:00:00 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, Vol. 98, Issue 16; Other Information: DOI: 10.1063/1.3579199; (c) 2011 American Institute of Physics; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

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