Journal
CHEMPHYSCHEM
Volume 12, Issue 14, Pages 2604-2608Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201100313
Keywords
computational chemistry; density functional theory; electronic properties; semiconductors; TiO2
Funding
- Irish Research Council for Science, Engineering and Technology
- Marie Curie [PD/2010/INSP/1485]
- SFI [07/SRC/B1160]
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The electronic properties of anatase-TiO2 codoped by N and P at different concentrations have been investigated via generalized Kohn-Sham theory with the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for exchange-correlation in the context of density functional theory. At high doping concentrations, we find that the high photocatalytic activity of (N, P)-codoped anatase TiO2 vis-a-vis the N-monodoped case can be rationalized by a double-hole-mediated coupling mechanism [Yin et al., Phys. Rev. Lett. 2011, 106, 066801] via the formation of an effective N-P bond. On the other hand, Ti3+ and Ti4+ ions' spin double-exchange results in more substantial gap narrowing for larger separations between N and P atoms. At low doping concentrations, double-hole-coupling is dominant, regardless of the N-P distance.
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