Theoretical Comparative Studies on Transport Properties of Pentacene, Pentathienoacene, and 6,13-Dichloropentacene
文献类型：期刊论文
| 作者 | Zhang, Xu1; Yang, Xiaodi2; Geng, Hua3; Nan, Guangjun4; Sun, Xingwen1; Xi, Jinyang1; Xu, Xin1,5 |
| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2015-05-05 |
| 卷号 | 36期号:12页码:891-900 |
| 关键词 | charge mobility pentacene pentathienoacene 6 13-dichloropentacene charge transport random walk simulation field-effect transistors |
| 英文摘要 | Pentacene derivative 6,13-dichloropentacene (DCP) is one of the latest additions to the family of organic semiconductors with a great potential for use in transistors. We carry out a detailed theoretical calculation for DCP, with systematical comparison to pentacene, pentathienoacene (PTA, the thiophene equivalent of pentacene), to gain insights in the theoretical design of organic transport materials. The charge transport parameters and carrier mobilities are investigated from the first-principles calculations, based on the widely used Marcus electron transfer theory and quantum nuclear tunneling model, coupled with random walk simulation. Molecular structure and the crystal packing type are essential to understand the differences in their transport behaviors. With the effect of molecule modification, significant one-dimensional -stacks are found within the molecular layer in PTA and DCP crystals. The charge transport along the a-axis plays a dominant role for the carrier mobilities in the DCP crystal due to the strong transfer integrals within the a-axis. Pentacene shows a relatively large 3D mobility. This is attributed to the relatively uniform electronic couplings, which thus provides more transport pathways. PTA has a much smaller 3D mobility than pentacene and DCP for the obvious increase of the reorganization energy with the introduction of thiophene. It is found that PTA and DCP exhibit lower HOMO (highest occupied molecular orbital) levels and better environmental stability, indicating the potential applications in organic electronics. (c) 2015 Wiley Periodicals, Inc. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/28554]  |
| 专题 | 化学研究所_有机固体实验室 |
| 作者单位 | 1.Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China 2.Fudan Univ, Adv Mat Lab, Shanghai 200438, Peoples R China 3.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Key Lab Organ Solids, Beijing 100190, Peoples R China 4.Harbin Inst Technol, Acad Fundamental & Interdisciplinary Sci, Inst Theoret & Simulat Chem, Harbin 150080, Peoples R China 5.Shanghai Key Lab Mol Catalysis & Innovat Mat, Collaborat Innovat Ctr Chem Energy Mat, MOE Lab Computat Phys Sci, Shanghai 200438, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Xu,Yang, Xiaodi,Geng, Hua,et al. Theoretical Comparative Studies on Transport Properties of Pentacene, Pentathienoacene, and 6,13-Dichloropentacene[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2015,36(12):891-900. |
| APA | Zhang, Xu.,Yang, Xiaodi.,Geng, Hua.,Nan, Guangjun.,Sun, Xingwen.,...&Xu, Xin.(2015).Theoretical Comparative Studies on Transport Properties of Pentacene, Pentathienoacene, and 6,13-Dichloropentacene.JOURNAL OF COMPUTATIONAL CHEMISTRY,36(12),891-900. |
| MLA | Zhang, Xu,et al."Theoretical Comparative Studies on Transport Properties of Pentacene, Pentathienoacene, and 6,13-Dichloropentacene".JOURNAL OF COMPUTATIONAL CHEMISTRY 36.12(2015):891-900. |
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来源：化学研究所
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