Density Functional Theory Study on Electron and Hole Transport Properties of Organic Pentacene Derivatives with Electron-Withdrawing Substituent
文献类型：期刊论文
| 作者 | Chai, Shuo1,2; Wen, Shu-Hao1; Huang, Jin-Dou1,2; Han, Ke-Li1 |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2011-11-30 |
| 卷号 | 32期号:15页码:3218-3225 |
| 关键词 | density functional theory electron transport anisotropic mobility n-type electronic coupling |
| ISSN号 | 待补充 |
| 产权排序 | 1,1 |
| 通讯作者 | 韩克利 |
| 中文摘要 | density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron-withdrawing substituent |
| 英文摘要 | attaching electron-withdrawing substituent to organic conjugated molecules is considered as an effective method to produce n-type and ambipolar transport materials. in this work, we use density functional theory calculations to investigate the electron and hole transport properties of pentacene (pent) derivatives after substituent and simulate the angular resolution anisotropic mobility for both electron and hole transport. our results show that adding electron-withdrawing substituents can lower the energy level of lowest unoccupied molecular orbital (lumo) and increase electron affinity, which are beneficial to the electron injection and ambient stability of the material. also the lumo electronic couplings for electron transport in these pentacene derivatives can achieve up to a hundred mev which promises good electron transport mobility, although adding electron-withdrawing groups will introduce the increase of electron transfer reorganization energy. the final results of our angular resolution anisotropic mobility simulations show that the electron mobility of these pentacene derivatives can get to several cm(2) v-1 s(-1), but it is important to control the orientation of the organic material relative to the device channel to obtain the highest electron mobility. our investigation provide detailed information to assist in the design of n-type and ambipolar organic electronic materials with high mobility performance. (c) 2011 wiley periodicals, inc. j comput chem 32: 3218-3225, 2011 |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | field-effect transistors ; thin-film transistors ; polycyclic aromatic-hydrocarbons ; high-performance ; charge-transport ; ambipolar transport ; solar-cells ; semiconductors ; mobilities ; chemistry |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000295123800008 |
| 公开日期 | 2012-07-09 |
| 源URL | [http://159.226.238.44/handle/321008/115379]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chai, Shuo,Wen, Shu-Hao,Huang, Jin-Dou,et al. Density Functional Theory Study on Electron and Hole Transport Properties of Organic Pentacene Derivatives with Electron-Withdrawing Substituent[J]. journal of computational chemistry,2011,32(15):3218-3225. |
| APA | Chai, Shuo,Wen, Shu-Hao,Huang, Jin-Dou,&Han, Ke-Li.(2011).Density Functional Theory Study on Electron and Hole Transport Properties of Organic Pentacene Derivatives with Electron-Withdrawing Substituent.journal of computational chemistry,32(15),3218-3225. |
| MLA | Chai, Shuo,et al."Density Functional Theory Study on Electron and Hole Transport Properties of Organic Pentacene Derivatives with Electron-Withdrawing Substituent".journal of computational chemistry 32.15(2011):3218-3225. |
入库方式： OAI收割
来源：大连化学物理研究所
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