paper Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6 | |
Chen, Hong1; Zhang, Cai-Rong1; Liu, Zi-Jiang2; Gong, Ji-Jun1; Zhang, Mei-Ling1; Wu, You-Zhi3; Chen, Yu-Hong1; Chen, Hong-Shan4 | |
2021-05-16 | |
发表期刊 | CHEMICAL PHYSICS LETTERS |
ISSN | 0009-2614 |
卷号 | 771 |
摘要 | Based upon supercell models and electronic structure calculations, we studied the effects of Rb-dopant for substituting Ag and Cs in double perovskite Cs2AgBiBr6. The tolerance factors and octahedral factors suggest Rbdoped systems are stable. The dopant formation energies (-5.37 and -3.00 eV for subsituting Ag and Cs, respectively) indicate introducing Rb-dopant are exothermic. Rb-dopant changes the indirect band gap (2.25 eV) of pristine Cs2AgBiBr6 into direct band gap (2.27 and 2.19 eV for subsituting Ag and Cs, respectively) without introducing impurity states in band gap. It also amplifies optical absorptions, decreases (increases) electron (hole) effective masses, and enlarges elastic constant. |
关键词 | Electronic structure Cs2AgBiBr6 Doping Optical properties Density functional theory |
DOI | 10.1016/j.cplett.2021.138501 |
收录类别 | SCIE ; SCOPUS ; EI |
语种 | 英语 |
WOS研究方向 | Chemistry ; Physics |
WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
WOS记录号 | WOS:000641460700010 |
出版者 | ELSEVIER |
来源库 | WOS |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://ir.lut.edu.cn/handle/2XXMBERH/148209 |
专题 | 理学院 材料科学与工程学院 马克思主义学院 |
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. paper Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6[J]. CHEMICAL PHYSICS LETTERS,2021,771. |
APA | Chen, Hong.,Zhang, Cai-Rong.,Liu, Zi-Jiang.,Gong, Ji-Jun.,Zhang, Mei-Ling.,...&Chen, Hong-Shan.(2021).paper Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6.CHEMICAL PHYSICS LETTERS,771. |
MLA | Chen, Hong,et al."paper Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6".CHEMICAL PHYSICS LETTERS 771(2021). |
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