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
ISSN13698001
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
DOI10.1016/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
被引频次:21[WOS]   [WOS记录]     [WOS相关记录]
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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