Issue 35, 2015

Effects of oxygen impurities and nitrogen vacancies on the surface properties of the Ta3N5 photocatalyst: a DFT study

Abstract

Surface defects and impurities play important roles in the photocatalytic performance of semiconductors. In this study, DFT calculations are performed to investigate the effects of oxygen impurities and nitrogen vacancies on the surface stability and electronic structures of Ta3N5(100), (010) and (001) low-index surfaces. The results show that, for each surface, the oxygen impurities and nitrogen vacancies are beneficial and harmful, respectively, to the surface stability of Ta3N5. The oxygen impurities and nitrogen vacancies have mainly two effects on the surface electronic structures of Ta3N5. One is saturating surface states on the clean surface, and the other is inducing the downshift of conduction band minimum. In addition, the Ta3N5(100) surface with oxygen impurities is expected to have the strongest reduction ability in practice, providing useful guidance for further investigations of Ta3N5 in the photocatalytic hydrogen evolution.

Graphical abstract: Effects of oxygen impurities and nitrogen vacancies on the surface properties of the Ta3N5 photocatalyst: a DFT study

Supplementary files

Article information

Article type
Paper
Submitted
06 Jun 2015
Accepted
28 Jul 2015
First published
30 Jul 2015

Phys. Chem. Chem. Phys., 2015,17, 23265-23272

Author version available

Effects of oxygen impurities and nitrogen vacancies on the surface properties of the Ta3N5 photocatalyst: a DFT study

J. Wang, A. Ma, Z. Li, J. Jiang, J. Feng and Z. Zou, Phys. Chem. Chem. Phys., 2015, 17, 23265 DOI: 10.1039/C5CP03290C

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