<abstract xml:lang="en" xmlns="http://www.w3.org/1999/xhtml"><p>The electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations were calculated using the first-principles based on the density functional theory. The calculated results show that the forbidden band widths of Hgdoped anatase TiO2 widened along with the increase of O vacancy concentration, which is responsible for the blue shift in the absorption edges. It can be deduced from the present study that the Hg-doped TiO2 samples prepared in the experimental research contain a certain quantity of O vacancies.</p></abstract>

The electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations were calculated using the first-principles based on the density functional theory. The calculated results show that the forbidden band widths of Hgdoped anatase TiO2 widened along with the increase of O vacancy concentration, which is responsible for the blue shift in the absorption edges. It can be deduced from the present study that the Hg-doped TiO2 samples prepared in the experimental research contain a certain quantity of O vacancies.

Electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations

Research Center for Computational Materials & Device Simulations, College of Electronic & Informational Engineering, Hebei University, Baoding, 071002, P.R. China

Materials Science-Poland

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

The electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations were calculated using the first-principles based on the density...

Electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations

Published Online: Mar 26, 2014

Page range: 93 - 97

DOI: https://doi.org/10.2478/s13536-013-0162-0

Keywords
Hg doping, anatase TiO2, O vacancy, first-principles

© 2014 Wroclaw University of Technology

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

Electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations

Published Online: Mar 26, 2014

Page range: 93 - 97

DOI: https://doi.org/10.2478/s13536-013-0162-0

KeywordsHg doping, anatase TiO2, O vacancy, first-principles

© 2014 Wroclaw University of Technology

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

Keywords
Hg doping, anatase TiO2, O vacancy, first-principles