<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...

E_form	Ti-rich	O-rich
Mn-doped	7.00083	–3.60248
S-doped	3.96403	9.26558
Mn–S codoped	9.99344	4.69175

Species	s	p	d	Total	charge [e]
Mn/TiO₂:Mn	0.30	0.32	5.44	6.06	0.94
S/TiO₂:S	1.80	4.54	0.00	6.34	-0.34
Mn–S/ TiO₂:Mn	0.29	0.36	5.59	6.24	0.76
Mn–S/ TiO₂:S	1.82	4.35	0.00	6.17	-0.17

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

Article Category: Research Article

Published Online: Apr 27, 2016

Page range: 38 - 44

Received: Mar 17, 2015

Accepted: Sep 29, 2015

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

Keywords
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.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Fig. 5

Formation energies (eV) Eform for Mn, S, and Mn–S co-doped TiO2.

Atomic populations of doped TiO2 supercell.

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

Article Category: Research Article

Published Online: Apr 27, 2016

Page range: 38 - 44

Received: Mar 17, 2015

Accepted: Sep 29, 2015

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

KeywordsMn–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.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Fig. 5

Formation energies (eV) Eform for Mn, S, and Mn–S co-doped TiO2.

Atomic populations of doped TiO2 supercell.

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

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