Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of C-n-BTBT
文献类型：期刊论文
| 作者 | Deng, Wei-Qiao2; Zhou, Yecheng1,3; Zhang, Hao-Li1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2016-09-14 |
| 卷号 | 145期号:10 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.4962298 |
| 文献子类 | Article |
| 英文摘要 | C-n-[1] benzothieno[3,2-b][1]-benzothiophene (BTBT) crystals show very high hole mobilities in experiments. These high mobilities are beyond existing theory prediction. Here, we employed different quantum chemistry methods to investigate charge transfer in C-n-BTBT crystals and tried to find out the reasons for the underestimation in the theory. It was found that the hopping rate estimated by the Fermi Golden Rule is higher than that of the Marcus theory due to the high temperature approximation and failure at the classic limit. More importantly, molecular dynamics simulations revealed that the phonon induced fluctuation of electronic transfer integral is much larger than the average of the electronic transfer integral itself. Mobilities become higher if simulations implement the phonon-electron coupling. This conclusion indicates that the phonon-electron coupling promotes charge transfer in organic semi-conductors at room temperature. Published by AIP Publishing. |
| WOS关键词 | FIELD-EFFECT TRANSISTORS ; HIGH-PERFORMANCE ; SINGLE-CRYSTALS ; HOLE MOBILITIES ; SOLAR-CELLS ; FORCE-FIELD ; DYNAMICS ; AMBIPOLAR ; DERIVATIVES ; PARAMETERS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000383959000010 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170160]  |
| 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 |
| 通讯作者 | Zhou, Yecheng |
| 作者单位 | 1.Lanzhou Univ, Coll Chem & Chem Engn, SKLAOC, Lanzhou 730000, Gansu, Peoples R China 2.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Univ Melbourne, Sch Chem, Parkville, Vic 3010, Australia |
| 推荐引用方式 GB/T 7714 | Deng, Wei-Qiao,Zhou, Yecheng,Zhang, Hao-Li. Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of C-n-BTBT[J]. JOURNAL OF CHEMICAL PHYSICS,2016,145(10). |
| APA | Deng, Wei-Qiao,Zhou, Yecheng,&Zhang, Hao-Li.(2016).Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of C-n-BTBT.JOURNAL OF CHEMICAL PHYSICS,145(10). |
| MLA | Deng, Wei-Qiao,et al."Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of C-n-BTBT".JOURNAL OF CHEMICAL PHYSICS 145.10(2016). |
入库方式： OAI收割
来源：大连化学物理研究所
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