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学科主题: 物理化学
题名: Understanding electron-withdrawing substituent effect on structural, electronic and charge transport properties of perylene bisimide derivatives
作者: Chai, Shuo1, 2;  Wen, Shu-Hao1;  Han, Ke-Li1
通讯作者: 韩克利
关键词: Charge transport ;  Anisotropic mobility ;  Density functional theory ;  Electron-withdrawing ;  n-Type
刊名: ORGANIC ELECTRONICS
发表日期: 2011-11-01
DOI: 10.1016/j.orgel.2011.07.008
卷: 12, 期:11, 页:1806-1814
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1,1
WOS标题词: Science & Technology ;  Technology ;  Physical Sciences
类目[WOS]: Materials Science, Multidisciplinary ;  Physics, Applied
摘要: Understanding electron-withdrawing substituent effect on structural, electronic and charge transport properties of perylene bisimide derivatives
研究领域[WOS]: Materials Science ;  Physics
英文摘要: A series of n-type perylene bisimide (PBI) derivatives with electron-withdrawing substituents at both bay and imide nitrogen positions were investigated. The effects of these substituents on internal energy relaxation, molecular orbitals, air stability, electronic properties and charge transport behaviors were systematically discussed with density functional theory (DFT) which has been demonstrated reliable for organic semiconductor study. The investigated derivatives with electron-withdrawing substituents show favorable performances in terms of these properties. The LUMO levels are greatly stabilized by at least 0.3 eV and these derivatives show the strong absorption from 400 to 700 nm which match with the solar spectra very well. The charge transport mainly happens between molecules in the same organic molecular layer and electronic couplings between layer-to-layer molecules are very weak, thus the mobility along layer-to-layer direction is less efficient. The variation of molecular packings and intermolecular interactions produce the highly anisotropic mobilities. The derivative with two fluorine atoms at bay positions and -CH2C3F7 at imide group has broad and strong absorption in the UV-Visible region and the electron mobility could get to 0.514 cm(2) V (1) s (1) which is greatly encouraging for molecular and material design in organic solar-cell devices. These calculated results are in good agreement with the experimental data. However, not all the functionalization with halogen substituents would induce the increase of the electronic coupling and electron mobility. The derivatives with four halogen substituents at the bay positions could not show advantages in terms of electron mobility which is induced by the distorted conjugated structures. The theoretical understanding of these n-type organic semiconductors figures out the importance of tuning the molecular geometry to get high performance semiconductor materials. (C) 2011 Elsevier B.V. All rights reserved.
关键词[WOS]: THIN-FILM TRANSISTORS ;  FIELD-EFFECT TRANSISTORS ;  CHANNEL ORGANIC SEMICONDUCTORS ;  TETRACARBOXYLIC DIIMIDES ;  HETEROCYCLIC OLIGOMERS ;  AMBIPOLAR TRANSPORT ;  HOPPING TRANSPORT ;  SINGLE-CRYSTALS ;  HOLE MOBILITIES ;  PENTACENE
语种: 英语
WOS记录号: WOS:000295830700009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115378
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Inst Chem Phys, Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Chai, Shuo,Wen, Shu-Hao,Han, Ke-Li. Understanding electron-withdrawing substituent effect on structural, electronic and charge transport properties of perylene bisimide derivatives[J]. ORGANIC ELECTRONICS,2011,12(11):1806-1814.
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