First-principles calculation of stability, electronic and optical properties of PCBM-adsorbed MAPbI(3) surface
Tian, Ying1; Xue, Hongtao1,2; Tang, Fuling1,2; Wang, Lifu1; Jiang, Haiyan1
2019-11
Source PublicationMATERIALS RESEARCH EXPRESS
Volume6Issue:11
AbstractPerovskite solar cells based on MAPbI(3) photosensitive material and PCBM electron transport layer demonstrated impressive performance with respect to superior stability and much higher charge carrier mobility. Clean MAPbI(3) (100) and PCBM-adsorbed MAPbI(3) (100) surfaces? stability, adsorption energy, electronic and optical absorption properties were investigated by the first-principles calculation. Due to the asymmetry of PCBM structure, the influence of different molecular orientations on the stability of adsorption structure was studied and the most stable structure with the adsorption energy ?0.87 eV per PCBM molecule was selected for further study. The electronic characteristic by the density of states show that not only the clean MAPbI(3) surface but also the PCBM-adsorbed MAPbI(3) surface has no surface state, which is a good explanation for the improvement of the solar cells? photovoltaic efficiency. From the charge density difference and Bader charge analysis, it was found that most atoms at the adsorbed surface have significant charge transfer.
Keywordfirst-principles calculation MAPbI(3) PCBM electronic properties optical absorption
DOI10.1088/2053-1591/ab51dc
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 AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000499861100001
PublisherIOP PUBLISHING LTD
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/64309
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
Tian, Ying,Xue, Hongtao,Tang, Fuling,et al. First-principles calculation of stability, electronic and optical properties of PCBM-adsorbed MAPbI(3) surface[J]. MATERIALS RESEARCH EXPRESS,2019,6(11).
APA Tian, Ying,Xue, Hongtao,Tang, Fuling,Wang, Lifu,&Jiang, Haiyan.(2019).First-principles calculation of stability, electronic and optical properties of PCBM-adsorbed MAPbI(3) surface.MATERIALS RESEARCH EXPRESS,6(11).
MLA Tian, Ying,et al."First-principles calculation of stability, electronic and optical properties of PCBM-adsorbed MAPbI(3) surface".MATERIALS RESEARCH EXPRESS 6.11(2019).
Files in This Item:
There are no files associated with this item.
Related Services
Usage statistics
Google Scholar
Similar articles in Google Scholar
[Tian, Ying]'s Articles
[Xue, Hongtao]'s Articles
[Tang, Fuling]'s Articles
Baidu academic
Similar articles in Baidu academic
[Tian, Ying]'s Articles
[Xue, Hongtao]'s Articles
[Tang, Fuling]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Tian, Ying]'s Articles
[Xue, Hongtao]'s Articles
[Tang, Fuling]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.