Manganese doping mechanism in a CsPbI2Br photovoltaic material: A first-principles study

doi:10.1039/c9cp03870a

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	Manganese doping mechanism in a CsPbI2Br photovoltaic material: A first-principles study
	An, Junpeng 1; Jiang, Haiyan 1; Tian, Ying 1; Xue, Hongtao 1,2; Tang, Fuling 1,2
刊名	Physical Chemistry Chemical Physics
	2019
卷号	21 期号:42 页码:23552-23558
关键词	Absorption spectroscopy Binding energy Bromine compounds Calculations Cesium compounds Density functional theory Electronic structure Fermi level Manganese Manganese compounds Optical properties Perovskite Perovskite solar cells Semiconducting lead compounds Semiconducting manganese compounds Semiconductor doping Comparative analysis Complex dielectric functions Electronic and optical properties Enhanced conductivity First-principles calculation First-principles study Intermediate band semiconductor Photovoltaic materials
ISSN号	14639076
DOI	10.1039/c9cp03870a
英文摘要	As a light absorbing material of perovskite solar cells, Mn-doped CsPbI2Br has a better phase stability than the undoped one. In order to deeply understand the doping mechanism of Mn, the effect of substitutional and interstitial Mn doping on the structural, electronic and optical properties of CsPbI2Br has been investigated by first-principles calculations based on density functional theory. It is found that the binding energy of both the substitutional and the interstitial Mn-doped CsPbI2Br is negative and the binding energy difference between them is only 2.8 meV, which indicates that both the substitutional and the interstitial doping structures should be stable for Mn-doped CsPbI2Br and the latter is slightly preferred over the former due to the lower binding energy. The lattice parameters of CsPbI2Br change oppositely for two Mn-doping cases. Based on the comparative analysis of the electronic structures for CsPbI2Br and Mn-doped CsPbI2Br, we found that the substitutional doping of Mn introduces intermediate bands near the Fermi level, making CsPbI2Br an intermediate band semiconductor; for the interstitial Mn-doped CsPbI2Br the Fermi level enters conduction bands, making it an n-type semiconductor material with enhanced conductivity. The complex dielectric function and the absorption spectrum of Mn-doped and undoped CsPbI2Br were calculated and are basically consistent with the experimental results. © the Owner Societies.
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	Royal Society of Chemistry
WOS记录号	WOS:000495070100027
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/113975]
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
作者单位	1.State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou; 730050, China; 2.School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China
推荐引用方式 GB/T 7714	An, Junpeng,Jiang, Haiyan,Tian, Ying,et al. Manganese doping mechanism in a CsPbI2Br photovoltaic material: A first-principles study[J]. Physical Chemistry Chemical Physics,2019,21(42):23552-23558.
APA	An, Junpeng,Jiang, Haiyan,Tian, Ying,Xue, Hongtao,&Tang, Fuling.(2019).Manganese doping mechanism in a CsPbI2Br photovoltaic material: A first-principles study.Physical Chemistry Chemical Physics,21(42),23552-23558.
MLA	An, Junpeng,et al."Manganese doping mechanism in a CsPbI2Br photovoltaic material: A first-principles study".Physical Chemistry Chemical Physics 21.42(2019):23552-23558.