The electronic structures and optical properties of B, C or N doped BaTiO3
Zhuang Teng,
Jiajun Jiang,
Gaoyuan Chen,
Chunlan Ma,
Feiwu Zhang
Affiliations
Zhuang Teng
Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application, School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou, Jiangsu 215009, China
Jiajun Jiang
State Key Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550081, China
Gaoyuan Chen
Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application, School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou, Jiangsu 215009, China
Chunlan Ma
Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application, School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou, Jiangsu 215009, China
Feiwu Zhang
Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application, School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou, Jiangsu 215009, China
The electronic structures and optical properties of Boron, Carbon or Nitrogen doped BaTiO3 are calculated by the first-principles calculations. The doped atoms decrease the band gap of BaTiO3 significantly, which could increase the host material ability to absorb the visible light. The absorption spectrum calculations confirm that both Boron and Carbon-doped BaTiO3 have a favorable performance in the absorption of visible light. However, Nitrogen-doped BaTiO3 doesn’t present the improvement. BaTiO3 doped with Boron or Carbon is expected to be a new class of perovskite materials for the field of solar energy.
