paper Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6

doi:10.1016/j.cplett.2021.138501

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	paper 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 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	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/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).