Multiscale description of molecular packing and electronic processes in small-molecule organic solar cells
文献类型：期刊论文
| 作者 | Shen, Xing-Xing1,2; Han, Guang-Chao1,2; Yi, Yuan-Ping1,2 |
| 刊名 | CHINESE CHEMICAL LETTERS
 |
| 出版日期 | 2016-08-01 |
| 卷号 | 27期号:8页码:1453-1463 |
| 关键词 | Molecular packing Molecular self-assembly Photo-induced charge transfer Hot charge transfer state Charge transport Organic photovoltaics |
| 英文摘要 | This paper summarizes our recent works on theoretical modelling of molecular packing and electronic processes in small-molecule organic solar cells. Firstly, we used quantum-chemical calculations to illustrate exciton-dissociation and charge-recombination processes at the DTDCTB/C-60 interface and particularly emphasized the major role of hot charge-transfer states in the exciton-dissociation processes. Then, we systematically analyzed the influence of DTDCTB surfaces with different features on the vacuum vapor deposition growth and packing morphologies of C-60 via atomistic molecular dynamics simulations, and found that the formation of crystalline fullerene is the result of an integrated impact of stability, landscape, and molecular orientation of the substrate surfaces. Also, we investigated the impact of different film-processing conditions, such as solvent evaporation rates and thermal annealing, on molecular packing configurations in a neat small-molecule donor material, DPP(TBFu)(2), and discussed the correlation between charge mobility and molecular packing via atomistic simulations in combination with electronic-structure calculations and kinetic Monte Carlo simulations. (C) 2016 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/35481]  |
| 专题 | 化学研究所_有机固体实验室 |
| 作者单位 | 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, CAS Key Lab Organ Solids, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shen, Xing-Xing,Han, Guang-Chao,Yi, Yuan-Ping. Multiscale description of molecular packing and electronic processes in small-molecule organic solar cells[J]. CHINESE CHEMICAL LETTERS,2016,27(8):1453-1463. |
| APA | Shen, Xing-Xing,Han, Guang-Chao,&Yi, Yuan-Ping.(2016).Multiscale description of molecular packing and electronic processes in small-molecule organic solar cells.CHINESE CHEMICAL LETTERS,27(8),1453-1463. |
| MLA | Shen, Xing-Xing,et al."Multiscale description of molecular packing and electronic processes in small-molecule organic solar cells".CHINESE CHEMICAL LETTERS 27.8(2016):1453-1463. |
入库方式： OAI收割
来源：化学研究所
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