Electronic structure, photocatalytic properties and phonon dispersions of X-doped (X = N, B and Pt) rutile TiO2 from density functional theory

•Designed and engineered the doped and pure TiO2 for spontaneous, efficient water splitting by sunlight.•Vibrational properties and Raman intensity of doped rutile TiO2 calculated first time.•N-doped introduces midstates into the band gap and responsible for the increased photocatalytic activity.•N-doped TiO2 proved to have stable phonon dispersions and showed interesting band doubling.

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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