Manganese doping mechanism in a CsPbI2Br photovoltaic material: a first-principles study
An, Junpeng1; Jiang, Haiyan1; Tian, Ying1; Xue, Hongtao1,2; Tang, Fuling1,2
2019-11-14
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume21Issue:42Pages:23552-23558
AbstractAs 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.
DOI10.1039/c9cp03870a
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000495070100027
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/64262
Collection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
Corresponding AuthorXue, Hongtao; Tang, Fuling
Affiliation1.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
First Author AffilicationState Key Laboratory Of Gansu Advanced Non-Ferrous Metal Materials
Corresponding Author AffilicationState Key Laboratory Of Gansu Advanced Non-Ferrous Metal Materials;  Coll Mat Sci & Engn
First Signature AffilicationState Key Laboratory Of Gansu Advanced Non-Ferrous Metal Materials
Recommended Citation
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.
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