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Vacancy defects on optoelectronic properties of double perovskite Cs2AgBiBr6 | |
Chen, Hong1; Zhang, Cai-Rong1; Liu, Zi-Jiang2; Gong, Ji-Jun1; Wang, Wei1; Wu, You-Zhi3; Chen, Hong-Shan4 | |
2021-03-01 | |
发表期刊 | Materials Science in Semiconductor Processing |
ISSN | 13698001 |
卷号 | 123 |
摘要 | The commonly existed vacancy defects in semiconductors can affect optoelectronic properties. Here, to understand the vacancy defect influences on double perovskite Cs2AgBiBr6, based upon density functional theory calculations and supercell model, we systematically investigated Cs, Ag, Bi, Br, Cs–Br and Ag–Br atomic pair vacancy effects on crystal structure, electronic structures, optical absorption, charge carrier and exciton binding energies. It was found that, the vacancy defects in double perovskite Cs2AgBiBr6 induce slight deformation of crystal lattice. The vacancy defects cannot introduce extra defect states in the gap of energy band. The Cs, Ag, Bi, Ag–Br and Cs–Br defects not only change the band gap into the direct from the indirect of pristine system and reduce the band gap, but also promote the optical absorption capability, and result in red-shift of absorption spectra in low energy region. The Br vacancy leads to a heavy dopant character due to significant elevation of the Fermi level. The Cs, Ag, Bi, Ag–Br and Cs–Br vacancy defects also generate imbalanced charge transport properties, and increase exciton binding energies. © 2020 |
关键词 | Binding energy Bismuth compounds Cesium compounds Crystal atomic structure Defects Density functional theory Electronic structure Energy gap Excitons Light absorption Perovskite Red Shift Silver compounds Absorption capability Double perovskites Exciton-binding energy Low energy regions Optoelectronic properties Slight deformations Supercell model Vacancy effects |
DOI | 10.1016/j.mssp.2020.105541 |
收录类别 | SCIE ; EI |
语种 | 英语 |
WOS研究方向 | Engineering ; Materials Science ; Physics |
WOS类目 | Engineering, Electrical & Electronic ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter |
WOS记录号 | WOS:000604228700006 |
出版者 | Elsevier Ltd |
EI入藏号 | 20204609483594 |
EI主题词 | Bromine compounds |
EI分类号 | 482.2 Minerals - 741.1 Light/Optics - 801.4 Physical Chemistry - 922.1 Probability Theory - 931.3 Atomic and Molecular Physics - 951 Materials Science |
来源库 | Compendex |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://ir.lut.edu.cn/handle/2XXMBERH/147156 |
专题 | 马克思主义学院 材料科学与工程学院 理学院 |
通讯作者 | Zhang, Cai-Rong |
作者单位 | 1.Lanzhou Univ Technol, Dept Appl Phys, Lanzhou 730050, Gansu, Peoples R China; 2.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China; 3.Lanzhou Univ Technol, Sch Mat Sci & Engn, Lanzhou 730050, Gansu, Peoples R China; 4.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China |
第一作者单位 | 理学院 |
通讯作者单位 | 理学院 |
第一作者的第一单位 | 理学院 |
推荐引用方式 GB/T 7714 | Chen, Hong,Zhang, Cai-Rong,Liu, Zi-Jiang,et al. Vacancy defects on optoelectronic properties of double perovskite Cs2AgBiBr6[J]. Materials Science in Semiconductor Processing,2021,123. |
APA | Chen, Hong.,Zhang, Cai-Rong.,Liu, Zi-Jiang.,Gong, Ji-Jun.,Wang, Wei.,...&Chen, Hong-Shan.(2021).Vacancy defects on optoelectronic properties of double perovskite Cs2AgBiBr6.Materials Science in Semiconductor Processing,123. |
MLA | Chen, Hong,et al."Vacancy defects on optoelectronic properties of double perovskite Cs2AgBiBr6".Materials Science in Semiconductor Processing 123(2021). |
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