<abstract xmlns="http://www.w3.org/1999/xhtml"> Chemical doping represents one of the most effective ways in engineering electronic structures of anatase TiO2 for practical applications. Here, we investigate formation energies, geometrical structures, and electronic properties of Si-, F-doped and Si/F co-doped anatase TiO2 by using spin-polarized density functional theory calculation. We find that the co-doped TiO2 is thermodynamically more favorable than the Si- and F-doped TiO2- Structural analysis shows that atomic impurity varies crystal constants slightly. Moreover, all the three doped systems show a pronounced narrowing of band gap by 0.33 eV for the F-doped TiO2, 0.17 eV for the Si-doped TiO2, and 0.28 eV for the Si/F-co-doped TiO2, which could account for the experimentally observed redshift of optical absorption edge. Our calculations suggest that the Si/F-co-doping represents an effective way in tailoring electronic structure and optical properties of anatase TiO2.</abstract>

Chemical doping represents one of the most effective ways in engineering electronic structures of anatase TiO2 for practical applications. Here, we investigate formation energies, geometrical structures, and electronic properties of Si-, F-doped and Si/F co-doped anatase TiO2 by using spin-polarized density functional theory calculation. We find that the co-doped TiO2 is thermodynamically more favorable than the Si- and F-doped TiO2- Structural analysis shows that atomic impurity varies crystal constants slightly. Moreover, all the three doped systems show a pronounced narrowing of band gap by 0.33 eV for the F-doped TiO2, 0.17 eV for the Si-doped TiO2, and 0.28 eV for the Si/F-co-doped TiO2, which could account for the experimentally observed redshift of optical absorption edge. Our calculations suggest that the Si/F-co-doping represents an effective way in tailoring electronic structure and optical properties of anatase TiO2.

First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO2

Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang, 212013, P. R. China

State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, P. R. China

Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan

Materials Science-Poland

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

First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO

Chemical doping represents one of the most effective ways in engineering electronic structures of anatase TiO2 for practical applications. Here, we investigate...

First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO₂

Published Online: Aug 30, 2016

Page range: 549 - 554

Received: Nov 04, 2014

Accepted: May 19, 2015

DOI: https://doi.org/10.1515/msp-2015-0081

Keywords
anatase TiO2, Si/F co-doping, first-principles, electronic properties

© 2016

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

First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO2

Published Online: Aug 30, 2016

Page range: 549 - 554

Received: Nov 04, 2014

Accepted: May 19, 2015

DOI: https://doi.org/10.1515/msp-2015-0081

Keywordsanatase TiO2, Si/F co-doping, first-principles, electronic properties

© 2016

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

First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO₂

Keywords
anatase TiO2, Si/F co-doping, first-principles, electronic properties