First-principles study on electronic structure and optical properties of different concentrations of Bi-doped TiO2
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Published:2023-09-20
Issue:
Volume:
Page:
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ISSN:0217-9792
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Container-title:International Journal of Modern Physics B
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language:en
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Short-container-title:Int. J. Mod. Phys. B
Author:
He Ruiqiang1,
Lin Lin1ORCID,
Chun Ying1,
Yang Jucai2
Affiliation:
1. School of Science, Inner Mongolia University of Technology, Hohhot, Inner Mongolia 010051, P. R. China
2. School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051, P. R. China
Abstract
The optical properties of TiO2 are changed while doped with impurity atoms. This paper made a systematical calculation of the bandgap, the density-of-states (DOS), the optical properties for pure TiO2, and Bi-doped anatase TiO2 according to the first-principles plane wave ultrasoft pseudopotential method which is primarily based on the density functional theory (DFT). The calculation results exhibit that the bandgap decreased after doping, and the impurity energy level is produced into the bandgap of Bi-doped TiO2, which makes red-shift for the absorption band edge of Bi-doped TiO2 and the absorption is enhanced more in the visible light range.
Funder
National Natural Science Foundation of China
Key Research Project in Inner Mongolia University of Technology
Research Program of Science and Technology in the Universities of Inner Mongolia Autonomous Region
Program for Innovative Research Team in Universities of Inner Mongolia Autonomous Region
Publisher
World Scientific Pub Co Pte Ltd
Subject
Condensed Matter Physics,Statistical and Nonlinear Physics