<abstract xmlns="http://www.w3.org/1999/xhtml">The electronic structures and optical properties of pure, Cr, S single- and Cr/S co-doped rutile TiO2 were calculated by the first-principle plane wave pseudopotential method based on density functional theory. The calculated results indicate that the three different doping ways can lead to lattice distortion in the rutile TiO2 and introduce local electronic states in the forbidden band of TiO2. The local energy levels in the forbidden band of TiO2 are mainly contributed by Cr-3d and S-3p orbital. Compared with pure TiO2, the absorption edges (i.e. the edge of the main peak) of the doped TiO2 have different blue shifts; however, the light response ranges of the doped systems are extended, especially in the case of Cr single- and Cr/S co-doped TiO2. The extension of the visible light response range of the doped TiO2 may enhance its visible light photocatalytic performance. In addition, the co-doped TiO2 has a stronger oxidation ability, which may increase the catalytic efficiency of TiO2.</abstract>

The electronic structures and optical properties of pure, Cr, S single- and Cr/S co-doped rutile TiO2 were calculated by the first-principle plane wave pseudopotential method based on density functional theory. The calculated results indicate that the three different doping ways can lead to lattice distortion in the rutile TiO2 and introduce local electronic states in the forbidden band of TiO2. The local energy levels in the forbidden band of TiO2 are mainly contributed by Cr-3d and S-3p orbital. Compared with pure TiO2, the absorption edges (i.e. the edge of the main peak) of the doped TiO2 have different blue shifts; however, the light response ranges of the doped systems are extended, especially in the case of Cr single- and Cr/S co-doped TiO2. The extension of the visible light response range of the doped TiO2 may enhance its visible light photocatalytic performance. In addition, the co-doped TiO2 has a stronger oxidation ability, which may increase the catalytic efficiency of TiO2.

First-Principles Calculation of Cr/S Co-doped Rutile TiO2

Research Center for Computational Materials and Device Simulations

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

First-Principles Calculation of Cr/S Co-doped Rutile TiO

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The electronic structures and optical properties of pure, Cr, S single- and Cr/S co-doped rutile TiO2 were calculated by the first-principle plane wave...

First-Principles Calculation of Cr/S Co-doped Rutile TiO₂

Publié en ligne: 06 oct. 2020

Pages: 253 - 262

Reçu: 11 mai 2017

Accepté: 23 avr. 2019

DOI: https://doi.org/10.2478/msp-2020-0042

Mots clés
Cr/S co-doped rutile TiO, optical properties, first-principles

© 2020 Jianning Li et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

First-Principles Calculation of Cr/S Co-doped Rutile TiO2

Publié en ligne: 06 oct. 2020

Pages: 253 - 262

Reçu: 11 mai 2017

Accepté: 23 avr. 2019

DOI: https://doi.org/10.2478/msp-2020-0042

Mots clésCr/S co-doped rutile TiO, optical properties, first-principles

© 2020 Jianning Li et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

First-Principles Calculation of Cr/S Co-doped Rutile TiO₂

Mots clés
Cr/S co-doped rutile TiO, optical properties, first-principles