Density functional theory study on the electronic structures and related properties of Ag-doped CH3NH3PbI3 perovskite

doi:10.1016/j.rinp.2019.102709

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	Density functional theory study on the electronic structures and related properties of Ag-doped CH3NH3PbI3 perovskite
	Xu, Zi-Wei 1; Zhang, Cai-Rong 1; Wu, You-Zhi 4; Gong, Ji-Jun 1; Wang, Wei 1; Liu, Zi-Jiang 3; Chen, Hong-Shan 2
刊名	RESULTS IN PHYSICS
	2019-12-01
卷号	15
关键词	Density functional theory Electronic structures Perovskite CH3NH3PbI3 Doping
ISSN号	2211-3797
DOI	10.1016/j.rinp.2019.102709
英文摘要	In order to improve power conversion efficiency and stability, doping is commonly adopted strategy to tune and modify the structures and properties of CH3NH3PbI3 materials in organic-inorganic hybrid perovskite emerging solar cells. Here, to understand the photovoltaic performance of Ag-doped perovskite CH3NH3PbI3 at high dopant concentration, based upon density functional theory calculations for crystal structures, dopant formation energies, energy bands, density of states, optical absorptions, effective masses and exciton binding energies, we studied the effects of Pb replacement by Ag on electronic structures, optical and charge transport properties of perovskite CH3NH3PbI3 with cubic, tetragonal and orthorhombic phases at Ag concentration of 12.5%. It was found that, introducing Ag dopant induces more significant distortion of AgI6 octahedral. Also, introducing Ag dopant is possible to change the order of phase stability, and to improve the optical absorption properties of tetragonal phase. Furthermore, the Ag dopant shifts Fermi level to deep energy and slightly increases band gap without introducing extra dopant states. Whereas, the increased electron/hole effective masses by introducing Ag-dopant at this dopant concentration lead to the reduced charge carrier mobilities and imbalanced charge transport properties, and also result into more difficult exciton dissociation.
WOS研究方向	Materials Science ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000502391000184
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/155298]
专题	理学院材料科学与工程学院
作者单位	1.Lanzhou Univ Technol, Dept Appl Phys, Lanzhou 730050, Gansu, Peoples R China; 2.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China 3.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Gansu, Peoples R China; 4.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China;
推荐引用方式 GB/T 7714	Xu, Zi-Wei,Zhang, Cai-Rong,Wu, You-Zhi,et al. Density functional theory study on the electronic structures and related properties of Ag-doped CH3NH3PbI3 perovskite[J]. RESULTS IN PHYSICS,2019,15.
APA	Xu, Zi-Wei.,Zhang, Cai-Rong.,Wu, You-Zhi.,Gong, Ji-Jun.,Wang, Wei.,...&Chen, Hong-Shan.(2019).Density functional theory study on the electronic structures and related properties of Ag-doped CH3NH3PbI3 perovskite.RESULTS IN PHYSICS,15.
MLA	Xu, Zi-Wei,et al."Density functional theory study on the electronic structures and related properties of Ag-doped CH3NH3PbI3 perovskite".RESULTS IN PHYSICS 15(2019).