The electronic structures and optical properties of B, C or N doped BaTiO3 |
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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. (C) 2018 Author(s). Publication name | AIP ADVANCES, 8 (9):10.1063/1.5047094 SEP 2018 | Author(s) | Teng, Zhuang; Jiang, Jiajun; Chen, Gaoyuan; Ma, Chunlan; Zhang, Feiwu | Corresponding author(s) | ZHANG Feiwu zhangfeiwu@usts.edu.cn Suzhou Univ Sci & Technol, Sch Math & Phys, Jiangsu Key Lab Micro & Nano Heat Fluid Flow Tech, Suzhou 215009, Jiangsu, Peoples R China Chinese Acad Sci, Inst Geochem, State Key Lab Ore Deposit Geochem, Guiyang 550081, Guizhou, Peoples R China Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China | View here for the details
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