Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene
文献类型：期刊论文
| 作者 | Nan, Guangjun1; Yang, Xiaodi1; Wang, Linjun1; Shuai, Zhigang1,2; Zhao, Yi3,4 |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2009-03-01 |
| 卷号 | 79期号:11 |
| 关键词 | Ab Initio Calculations Hole Mobility Hopping Conduction Organic Semiconductors Random Processes |
| ISSN号 | 1098-0121 |
| DOI | 10.1103/PhysRevB.79.115203 |
| 英文摘要 | The mechanism of charge transport in organic materials is still controversial from both experimental and theoretical perspectives. At room temperature, molecular deformations interact strongly with the charge carrier both through intermolecular and intramolecular phonons, suggesting a thermally activated hopping mechanism as described by the Marcus electron transfer theory. However, several experimental measurements have indicated that the electronic transport behaves in a "bandlike" manner, as indicated by a decrease in mobility with increasing temperature, in contradiction to the Marcus description. Bandlike first-principles calculations based on the Holstein-Peierls model tend to overestimate the charge mobility by about 2 orders of magnitude. Here, a hopping model is derived that not only quantitatively describes the charge mobility but also explains the observed bandlike behavior. This model uses the quantum version of charge-transfer theory coupled with a random-walk simulation of charge diffusion. The results bridge the gap between the two extreme mechanisms. This first-principles method predicts the room-temperature hole mobilities to be 2.4, 2.0, and 0.67 cm(2)/V s, for rubrene, pentacene, and tetracene, respectively, in good agreement with experiment. |
| 语种 | 英语 |
| WOS记录号 | WOS:000264768900071 |
| 出版者 | AMER PHYSICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/65895]  |
| 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, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China 2.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China 3.Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China 4.Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R China |
| 推荐引用方式 GB/T 7714 | Nan, Guangjun,Yang, Xiaodi,Wang, Linjun,et al. Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene[J]. PHYSICAL REVIEW B,2009,79(11). |
| APA | Nan, Guangjun,Yang, Xiaodi,Wang, Linjun,Shuai, Zhigang,&Zhao, Yi.(2009).Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene.PHYSICAL REVIEW B,79(11). |
| MLA | Nan, Guangjun,et al."Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene".PHYSICAL REVIEW B 79.11(2009). |
入库方式： OAI收割
来源：化学研究所
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