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:

Guohao Wu, S.K. Zheng and Xiaobing Yan

Open Access

|Apr 2016

Figures & Tables

Structural model of the Mn–S/TiO2.

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

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

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

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

Formation energies (eV) Eform for Mn, S, and Mn–S co-doped TiO2_

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

Atomic populations of doped TiO2 supercell_

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

DOI: https://doi.org/10.1515/msp-2016-0003 | Journal eISSN: 2083-134X | 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: Sciendo

In partnership with: Paradigm Publishing Services

Publication frequency: 4 times per year

Keywords:

Mn–S co-doped TiO,

electronic structure,

optical properties

Related subjects:

Materials sciences,

Materials sciences, other,

Functional and smart materials,

Materials characterization and properties

© 2016 Guohao Wu, S.K. Zheng, Xiaobing Yan, published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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