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

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

Materials Science-Poland
Volume 34 (2016): Issue 1 (March 2016)
By: ,   and    
Open Access
|Apr 2016
Figures & tables

Figures & Tables

Fig. 1

Structural model of the Mn–S/TiO2.

Table 1

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

EformTi-richO-rich
Mn-doped7.00083–3.60248
S-doped3.964039.26558
Mn–S codoped9.993444.69175
Fig. 2

Two-dimensional profiles of (a) pure TiO2, (b) Mn/TiO2, (c) S/TiO2, (d) Mn–S/TiO2.

Table 2

Atomic populations of doped TiO2 supercell.

SpeciesspdTotalcharge [e]
Mn/TiO2:Mn0.300.325.446.060.94
S/TiO2:S1.804.540.006.34-0.34
Mn–S/ TiO2:Mn0.290.365.596.240.76
Mn–S/ TiO2:S1.824.350.006.17-0.17
Fig. 3

Band structures of (a) pure TiO2, (b) Mn/TiO2, (c) S/TiO2, (d) Mn–S/TiO2.

Fig. 4

PDOS of (a) pure TiO2, (b) Mn/TiO2, (c) S/TiO2, (d) Mn–S/TiO2.

Fig. 5

Absorption spectra of pure TiO2, Mn/TiO2, S/TiO2 and Mn–S/TiO2.

DOI: https://doi.org/10.1515/msp-2016-0003 | Journal eISSN: 2083-134X (formerly 2083-124X) | Journal ISSN: 2083-1331
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Language: English
Page range: 38 - 44
Submitted on: Mar 17, 2015
Accepted on: Sep 29, 2015
Published on: Apr 27, 2016
Published by: Wroclaw University of Science and Technology
In partnership with: Paradigm Publishing Services
Keywords:
Mn–S co-doped TiO2,
electronic structure,
optical properties
Related subjects:
Materials sciences,
Materials sciences, other,
Nanomaterials,
Functional and smart materials,
Materials characterization and properties

© 2016 Guohao Wu, S.K. Zheng, Xiaobing Yan, published by Wroclaw University of Science and Technology
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Volume 34 (2016): Issue 1 (March 2016)
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