<abstract xmlns="http://www.w3.org/1999/xhtml">The electronic and optical properties of Mn–S co-doped anatase TiO2 were calculated using the plane-wave-based ultrasoft pseudopotential density functional method within its generalized gradient approximation (GGA). The calculated results show that the band gap of Mn–S co-doped TiO2 is larger than that of the pure TiO2, and two impurity bands appear in the forbidden band, one of which above the valence band plays a vital role for the improvement of the visible light catalytic activity. The Mn–S co-doped anatase TiO2 could be a potential candidate for a photo catalyst because of its enhanced absorption ability of visible light.</abstract>

The electronic and optical properties of Mn–S co-doped anatase TiO2 were calculated using the plane-wave-based ultrasoft pseudopotential density functional method within its generalized gradient approximation (GGA). The calculated results show that the band gap of Mn–S co-doped TiO2 is larger than that of the pure TiO2, and two impurity bands appear in the forbidden band, one of which above the valence band plays a vital role for the improvement of the visible light catalytic activity. The Mn–S co-doped anatase TiO2 could be a potential candidate for a photo catalyst because of its enhanced absorption ability of visible light.

Electronic and optical properties of Mn–S co-doped anatase TiO2 from first-principles calculations

Research Center for Computational Materials & Device Simulations, Hebei University, Baoding 071002, P.R.

College of Electronic & Information Engineering, Hebei University, Baoding 071002, P.R.

Department of Analytical Chemistry, Campus Universitario de Rabanales, Universidad de Córdoba, Córdoba 14071,

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Electronic and optical properties of Mn–S co-doped anatase TiO from first-principles calculations

The electronic and optical properties of Mn–S co-doped anatase TiO2 were calculated using the plane-wave-based ultrasoft pseudopotential density functional...

Electronic and optical properties of Mn–S co-doped anatase TiO₂ from first-principles calculations

Article Category: Research Article

Publicado en línea: 27 abr 2016

Páginas: 38 - 44

Recibido: 17 mar 2015

Aceptado: 29 sept 2015

DOI: https://doi.org/10.1515/msp-2016-0003

Palabras clave
Mn–S co-doped TiO, electronic structure, optical properties

© Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Electronic and optical properties of Mn–S co-doped anatase TiO2 from first-principles calculations

Article Category: Research Article

Publicado en línea: 27 abr 2016

Páginas: 38 - 44

Recibido: 17 mar 2015

Aceptado: 29 sept 2015

DOI: https://doi.org/10.1515/msp-2016-0003

Palabras claveMn–S co-doped TiO, electronic structure, optical properties

© Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Electronic and optical properties of Mn–S co-doped anatase TiO₂ from first-principles calculations

Palabras clave
Mn–S co-doped TiO, electronic structure, optical properties