Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6

doi:10.1016/j.cplett.2021.138501

IR > 理学院

	Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6
	Chen, Hong1 ; Zhang, Cai-Rong1 ; Liu, Zi-Jiang 2; Gong, Ji-Jun 1; Zhang, Mei-Ling1 ; Wu, You-Zhi3 ; Chen, Yu-Hong1 ; Chen, Hong-Shan 4
	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 Rb-doped 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. © 2021 Elsevier B.V.
关键词	Bismuth compounds Bromine compounds Cesium compounds Density functional theory Doping (additives) Electronic structure Energy gap Perovskite Rubidium compounds Silver Silver compounds Ag$++$ Cs$++$ Density-functional-theory Double perovskites Electronic.structure Inorganics Optical- Optoelectronics property Property Supercell model
DOI	10.1016/j.cplett.2021.138501
收录类别	EI
语种	英语
出版者	Elsevier B.V.
EI入藏号	20211210107204
EI主题词	Optical properties
EI分类号	482.2 Minerals ; 547.1 Precious Metals ; 741.1 Light/Optics ; 922.1 Probability Theory ; 931.3 Atomic and Molecular Physics ; 931.4 Quantum Theory ; Quantum Mechanics
引用统计	被引频次：3[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/147691
专题	理学院材料科学与工程学院马克思主义学院
作者单位	1.Department of Applied Physics, Lanzhou University of Technology, Lanzhou; Gansu; 730050, China; 2.Department of Physics, Lanzhou City University, Lanzhou; 730070, China; 3.School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; Gansu; 730050, China; 4.College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou; Gansu; 730070, China
第一作者单位	兰州理工大学
第一作者的第一单位	兰州理工大学
推荐引用方式 GB/T 7714	Chen, Hong,Zhang, Cai-Rong,Liu, Zi-Jiang,et al. 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).Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6.Chemical Physics Letters,771.
MLA	Chen, Hong,et al."Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6".Chemical Physics Letters 771(2021).