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First-principles studies on electronic structure and optical properties of anatase TiO2 doped with Sn

MING HE1, YONGZHENG ZHU2,* , SHUANG ZHENG2, SHUANG XING2, SHIMIN LIU2, BO SONG3

Affiliation

  1. School of Physics and Materials Engineering, Dalian Minzu University, Dalian, 116600, PR China
  2. 2School of Science, Dalian Jiaotong University, Dalian, 116028, PR China
  3. Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin, 150080, PR China

Abstract

The relationship between electronic structure and some optical properties of Sn doped titanium dioxide (TiO2) was investigated by first principles calculation based on density function theory (DFT). The influence of dopant concentration or distance on the electronic structure and optical properties were studied. The gradual increase of Sn doping makes the absorption edge of TiO2 red-shift and enhances the optical performance in the visible light region. Furthermore, experiments have detected that the bandgap of TiO2 becomes bigger as the distance between two doped Sn atoms increases. The findings will provide certain theoretical basis for the present field of energy research..

Keywords

Sn-doped TiO2, First-principles, Optical properties, Electronic structure.

Submitted at: Feb. 8, 2023
Accepted at: Feb. 12, 2024

Citation

MING HE, YONGZHENG ZHU, SHUANG ZHENG, SHUANG XING, SHIMIN LIU, BO SONG, First-principles studies on electronic structure and optical properties of anatase TiO2 doped with Sn, Journal of Optoelectronics and Advanced Materials Vol. 26, Iss. 1-2, pp. 42-49 (2024)