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

doi:10.1039/c9cp03870a

	Manganese doping mechanism in a CsPbI2Br photovoltaic material: a first-principles study
	An, Junpeng 1; Jiang, Haiyan 1; Tian, Ying 1; Xue, Hongtao1,2 ; Tang, Fuling1,2
	2019-11-14
发表期刊	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN	1463-9076
卷号	21 期号:42 页码:23552-23558
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.
DOI	10.1039/c9cp03870a
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[11764027] ; Ministry of Science and Technology of China[2017YFA0700701] ; Shenyang National Laboratory for Materials Science[18LHPY003] ; State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals[18LHPY003]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000495070100027
出版者	ROYAL SOC CHEMISTRY
EI入藏号	20201708552899
EI分类号	482.2 Minerals - 543.2 Manganese and Alloys - 712.1 Semiconducting Materials - 712.1.2 Compound Semiconducting Materials - 741.1 Light/Optics - 801.4 Physical Chemistry - 921 Mathematics - 931.3 Atomic and Molecular Physics
引用统计	被引频次：17[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/64262
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
通讯作者	Xue, Hongtao; Tang, Fuling
作者单位	1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Univ Technol, Sch Mat Sci & Engn, Lanzhou 730050, Gansu, Peoples R China
第一作者单位	省部共建有色金属先进加工与再利用国家重点实验室
通讯作者单位	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
第一作者的第一单位	省部共建有色金属先进加工与再利用国家重点实验室
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.