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Title: Electronic structure of f-doped bulk rutile, anatase, and brookite polymorphs of TiO2
Authors: Tosoni, Sergio
Lamiel-Garcia, Oriol
Fernandez Hevia, Daniel
Doña, José Miguel 
Illas, Francesc
UNESCO Clasification: 2307 Química física
Keywords: TiO2
Issue Date: 2012
Publisher: 1932-7447
Project: Cascada-Cambiador de Tomas en Carga Para Redes de Distribución Activa de Energía Eléctrica. 
Journal: Journal of Physical Chemistry C 
Abstract: This work investigates the atomic and electronic structure of fluorine-doped (F-doped) rutile, anatase, and brookite polymorphs of TiO2. In a first step, we present a methodological analysis of the performance of several density functional schemes (GGA, GGA+U, and hybrid functionals) in reproducing experimental structures and band gap of rutile and anatase. The PBE+U functional appears to provide the best choice, and it is the one chosen to study suitable supercell models of F-doped bulk rutile, anatase, and brookite. We find that F-doping is thermodynamically stable for all polymorphs. In anatase, the Ti3+ gap states arising from doping are well located in the middle of the band gap which is convenient for photocatalysis purposes. However, in the case of rutile and brookite, F-doping does not lead to a remarkable reduction of the band gap. We present also results concerning F-doping on reduced titania and provide evidence that the presence of oxygen vacancies does not change significantly the electronic properties of F-substituted TiO2, albeit slightly stabilizing the resulting system.
ISSN: 1932-7447
DOI: 10.1021/jp301332a
Source: Journal of Physical Chemistry C [ISSN 1932-7447], v. 116, p. 12738-12746
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