Effective band gap reduction of titanium oxide semiconductors by codoping from first-principles calculations
Article first published online: 28 JUN 2013
Copyright © 2013 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 23, pages 2546–2553, 5 December 2013
How to Cite
How to cite this article: Int. J. Quantum Chem. 2013, 113, 2546–2553. DOI: 10.1002/qua.24502, , , , and .
- Issue published online: 22 OCT 2013
- Article first published online: 28 JUN 2013
- Manuscript Accepted: 6 JUN 2013
- Manuscript Revised: 26 MAY 2013
- Manuscript Received: 25 MAR 2013
- National Basic Research Program of China (973 Program). Grant Numbers: 2010CB934500, 2012CB932400
- National Natural Science Foundation of China. Grant Numbers: 21273158, 91233115, 91227201
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
- titanium oxide;
- band structure;
- density functional theory calculations
Doping is an efficient approach to narrow the band gap of TiO2 and enhance its photocatalytic activity. Here, we perform generalized gradient approximation (GGA)+U calculations to narrow the band gap of TiO2 by codoping of X (F, N) with transition metals (TM = Fe, Co) to extend the absorption edge to longer visible-light wavelengths. Our results show that all the codoped systems can narrow the band gap significantly, in particular, (F+Fe)-codoped system could serve as remarkably better photocatalysts with both narrowing of the band gap and relatively smaller formation energies than those of (F+Co) and (N+TM)-codoped systems. Our results provide useful guidance for codoped TiO2 efficient for photocatalytic activity. © 2013 Wiley Periodicals, Inc.