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
发表期刊MATERIALS RESEARCH EXPRESS
卷号6期号:11
摘要Perovskite 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.
关键词first-principles calculation MAPbI(3) PCBM electronic properties optical absorption
DOI10.1088/2053-1591/ab51dc
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Materials Science
WOS类目Materials Science, Multidisciplinary
WOS记录号WOS:000499861100001
出版者IOP PUBLISHING LTD
引用统计
被引频次:4[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/64309
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
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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).
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