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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