Theoretical comparative studies of charge mobilities for molecular materials: Pet versus bnpery
文献类型：期刊论文
| 作者 | Wang, Caili1,2; Wang, Fuhe2; Yang, Xiaodi1; Li, Qikai1; Shuai, Zhigang1 |
| 刊名 | ORGANIC ELECTRONICS
 |
| 出版日期 | 2008-10-01 |
| 卷号 | 9期号:5页码:635-640 |
| 关键词 | Charge Mobility Organic Field-effect Transistor Marcus Electron Transfer Theory First-principles Calculations |
| ISSN号 | 1566-1199 |
| DOI | 10.1016/j.orgel.2008.04.003 |
| 英文摘要 | Charge mobility is the most important issue for organic semiconductors. We calculate the electron and hole mobilities for prototypical polycyclic hydrocarbon molecules, perylothiophene (pet) and benzo(g,h,i)-perylene (bnpery) using Marcus electron transfer theory coupled with a diabatic model and a homogeneous diffusion assumption to obtain the charge mobility. The first-principles DFT calculations show that the hole mobility is about an order of magnitude higher than the electron mobility in pet. However, we find that for bnpery, the electron and hole transports are balanced, namely, very close in mobility, indicating the possible application in light-emitting field-effect transistor. The crystal packing effects on the frontier orbital coupling are found to be essential to understand such differences in transport behaviors. (C) 2008 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000259133500011 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/63225]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai, Zhigang |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing 100080, Peoples R China 2.Capital Normal Univ, Dept Phys, Beijing 100037, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Caili,Wang, Fuhe,Yang, Xiaodi,et al. Theoretical comparative studies of charge mobilities for molecular materials: Pet versus bnpery[J]. ORGANIC ELECTRONICS,2008,9(5):635-640. |
| APA | Wang, Caili,Wang, Fuhe,Yang, Xiaodi,Li, Qikai,&Shuai, Zhigang.(2008).Theoretical comparative studies of charge mobilities for molecular materials: Pet versus bnpery.ORGANIC ELECTRONICS,9(5),635-640. |
| MLA | Wang, Caili,et al."Theoretical comparative studies of charge mobilities for molecular materials: Pet versus bnpery".ORGANIC ELECTRONICS 9.5(2008):635-640. |
入库方式： OAI收割
来源：化学研究所
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