Electronic structure,photocatalytic properties and phonon dispersions of X-doped (X = N,B and Pt) rutile TiO2 from density functional theory |
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Institution: | 1. J. Heyrovsky Institute of Physical Chemistry of the CAS, v. v. i., Dolejškova 2155/3, 182 23 Prague 8, Czech Republic;2. Laboratoire de Physique et Chimie de l''Environnement et de l''Espace (LPC2E), UMR 7328 CNRS-Universite d''Orleans, France |
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Abstract: | First principles calculations were performed on the electronic, vibrational and Raman spectra of substitutional N-, B- and Pt-doped rutile titanium dioxide (TiO2), within the density functional theory (DFT), using the plane-wave pseudopotential method. From the calculated electronic band structure and density of states we concluded that the doping induces significant changes in the band structure of TiO2, highlighting B- and Pt-doped TiO2 as the best candidates for photocatalytic materials for visible light absorption. On the other hand, N-doped TiO2 appears to be active only for the photoreduction processes, although N doping introduces midstates into the band gap. Only N-doped TiO2 proved to have stable phonon dispersions and showed interesting band doubling. |
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Keywords: | Titanium dioxide Photocatalyses Raman spectra Phonon Density functional theory |
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