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Tuning the Electronic Structure of Anatase Through Fluorination

Abstract : A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is Ti 1−x □ x X 4x O 2−4x (X − = F − or OH −). To characterise the complex structural features of the material and the different F environments, we here apply a computational screening procedure. After deriving a polarisable force—field from DFT simulations, we screen in a step-wise fashion a large number of possible configurations differing in the positioning of the titanium vacancies (□) and of the fluorine atoms. At each step only 10% of the configurations are retained. At the end of the screening procedure, a configuration is selected and simulated using DFT-based molecular dynamics. This allows us to analyse the atomic structure of the material, which is strongly disordered, leading to a strong decrease (by 0.8 eV) of the band gap compared to conventional anatase.
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Dario Corradini, Damien Dambournet, Mathieu Salanne. Tuning the Electronic Structure of Anatase Through Fluorination. Scientific Reports, Nature Publishing Group, 2015, 5, pp.11553. ⟨10.1038/srep11553⟩. ⟨hal-01223303⟩

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