Theoretical insights into the charge transport in perylene diimides based n-type organic semiconductors
文献类型：期刊论文
| 作者 | Lin, Lili2; Geng, Hua3; Shuai, Zhigang1; Luo, Yi2,4 |
| 刊名 | ORGANIC ELECTRONICS
 |
| 出版日期 | 2012-11-01 |
| 卷号 | 13期号:11页码:2763-2772 |
| 关键词 | N-type Organic Semiconductor Quantum Rate Equation Mobility Substitute Groups |
| ISSN号 | 1566-1199 |
| DOI | 10.1016/j.orgel.2012.08.001 |
| 英文摘要 | We employed a tunneling enabled hopping model to investigate the charge transport properties for four n-type organic semiconductors perylene diimides compounds. The molecular parameters are calculated by density functional theory and the transport is modeled by kinetic Monte Carlo simulation. It is found that the substitutions at the bay positions of the perylene core have large influences on the charge transport properties through modifications in molecular conformation, the charge reorganization energy as well as the stacking networks in the crystals. The temperature dependence of the mobility shows typical "band-like", in agreement with the recent experiment, but we ascribe it to be the characteristic of nuclear tunneling effect for a localized charge, not by a delocalized band. The largest charge mobility is calculated to be 16.96 cm(2)/V s for the cyano substitution, in good comparison with the experimental value of 6 cm(2)/V s. (C) 2012 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000311177700079 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/47695]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai, Zhigang |
| 作者单位 | 1.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China 2.Royal Inst Technol, Dept Theoret Chem & Biol, Sch Biotechnol, S-10691 Stockholm, Sweden 3.Chinese Acad Sci, Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China 4.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lin, Lili,Geng, Hua,Shuai, Zhigang,et al. Theoretical insights into the charge transport in perylene diimides based n-type organic semiconductors[J]. ORGANIC ELECTRONICS,2012,13(11):2763-2772. |
| APA | Lin, Lili,Geng, Hua,Shuai, Zhigang,&Luo, Yi.(2012).Theoretical insights into the charge transport in perylene diimides based n-type organic semiconductors.ORGANIC ELECTRONICS,13(11),2763-2772. |
| MLA | Lin, Lili,et al."Theoretical insights into the charge transport in perylene diimides based n-type organic semiconductors".ORGANIC ELECTRONICS 13.11(2012):2763-2772. |
入库方式： OAI收割
来源：化学研究所
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