The electronic structures and optical properties of B, C or N doped BaTiO3

Zhuang Teng; Jiajun Jiang; Gaoyuan Chen; Chunlan Ma; Feiwu Zhang

doi:10.1063/1.5047094

journal article·2018-09-01Open access

The electronic structures and optical properties of B, C or N doped BaTiO3

Zhuang Teng, Jiajun Jiang, Gaoyuan Chen, Chunlan Ma, Feiwu Zhang

AIP Advances· Volume 8· Issue 9

Publisher page Open full text

Source abstract

Abstract

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.

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Research context

Electronic materials

OpenAlex topics: Perovskite Materials and Applications · Electronic and Structural Properties of Oxides · Quantum Dots Synthesis And Properties

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

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 1 , Suzhou, Jiangsu 215009, China

State Key Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences 2 , Guiyang 550081, China

Key Laboratory of Earth and Planetary Physics, Institute of Geology and Geophysics, Chinese Academy of Sciences 3 , Beijing 100029, China

Funding

National Natural Science Foundation of China · Natural Science Research of Jiangsu Higher Education Institutions of China · Recruitment Program of Global Experts

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