Lanzhou University of Technology Institutional Repository (LUT_IR)
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 |
DOI | 10.1088/2053-1591/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 | |
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 |
推荐引用方式 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). |
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