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Publication

Title:New Insights into the Band-Gap Narrowing of (N, P)-Codoped TiO2 from Hybrid Density Functional Theory Calculations
Authors:Run Long, Niall J. English, 2011
Abstract: 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-à-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 NP 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 NP distance.
ICHEC Project:Simulation of photo-electronic excitation in titania nanofilms
Publication:ChemPhysChem 12 (14), pp 2604-2608, October 2011
URL: http://dx.doi.org/10.1002/cphc.201100313
Keywords: computational chemistry; density functional theory; electronic properties; semiconductors; TiO2
Status: Published

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