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	paper Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6
	Chen, Hong2; Zhang, Cai-Rong2; Liu, Zi-Jiang1; Gong, Ji-Jun2; Zhang, Mei-Ling2; Wu, You-Zhi3; Chen, Yu-Hong2; Chen, Hong-Shan4
刊名	CHEMICAL PHYSICS LETTERS
	2021
卷号	771
关键词	Electronic structure Cs2AgBiBr6 Doping Optical properties Density functional theory
ISSN号	0009-2614
DOI	10.1016/j.cplett.2021.138501
英文摘要	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.
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000641460700010
内容类型	期刊论文
源URL	[http://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
作者单位	1.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China; 2.Lanzhou Univ Technol, Dept Appl Phys, Lanzhou 730050, Gansu, 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
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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