Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 23, Pages 12738-12746Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp301332a
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Funding
- Spanish MICINN through Program INNPACTO [CASCADA IPT-120000-2010-19]
- Generalitat de Catalunya [2009SGR1041]
- XRQTC
- ICREA Academia award
- [FIS2008-02238]
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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.
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