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

被引：18
|
作者：
Teng, Zhuang [1 ]
Jiang, Jiajun [2 ,3 ]
Chen, Gaoyuan [1 ]
Ma, Chunlan [1 ]
Zhang, Feiwu [1 ,2 ,3 ]
机构：
[1] Suzhou Univ Sci & Technol, Sch Math & Phys, Jiangsu Key Lab Micro & Nano Heat Fluid Flow Tech, Suzhou 215009, Jiangsu, Peoples R China
[2] Chinese Acad Sci, Inst Geochem, State Key Lab Ore Deposit Geochem, Guiyang 550081, Guizhou, Peoples R China
[3] Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China
来源：
AIP ADVANCES | 2018年 / 8卷 / 09期
基金：
中国国家自然科学基金;
关键词：
BAND-STRUCTURE; 1ST-PRINCIPLES; POLARIZATION;
D O I：
10.1063/1.5047094
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
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).
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页数：9
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