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学科主题: 物理化学
题名: First-Principles Investigation of the Electronic and Conducting Properties of Oligothienoacenes and their Derivatives
作者: Huang, Jin-Dou1, 2;  Wen, Shu-Hao1;  Han, Ke-Li1
通讯作者: 韩克利
关键词: density functional calculations ;  oligothienoacenes ;  oxidation ;  semiconductors ;  substituent effects
刊名: CHEMISTRY-AN ASIAN JOURNAL
发表日期: 2012-05-01
DOI: 10.1002/asia.201100904
卷: 7, 期:5, 页:1032-1040
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 ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Herein, we calculated reorganization energies, vertical ionization energies, electron affinities, and HOMOLUMO gaps of fused thiophenes and their derivatives, and analyzed the influence of different substituents on their electronic properties. Furthermore, we simulated the angular resolution anisotropic mobility for both electron- and hole-transport, based on quantum-chemical calculations combined with the MarcusHush electron-transfer theory. We showed that: 1) styrene-group substitution can effectively elevate the HOMO energy level and lower the LUMO energy level, and therefore lower both the hole- and electron-injection barriers; and 2) chemical oxidation of the thiophene ring can significantly improve the semiconductor properties of the fused oligothiophenes through a decrease of the injection barrier and an increase in the charge-transfer mobility for electrons but without lowering their hole-transfer mobilities, which suggests that it may be a promising way to convert p-type semiconductors into ambipolar or n-type semiconductor materials.
关键词[WOS]: FIELD-EFFECT TRANSISTORS ;  THIN-FILM TRANSISTORS ;  MOLECULAR ORGANIC SEMICONDUCTORS ;  CHARGE-TRANSPORT PARAMETERS ;  FUSED THIOPHENES ;  HIGH-PERFORMANCE ;  HOLE MOBILITIES ;  7 RINGS ;  DESIGN ;  PENTATHIENOACENE
语种: 英语
WOS记录号: WOS:000303239700027
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118442
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
Huang, Jin-Dou,Wen, Shu-Hao,Han, Ke-Li. First-Principles Investigation of the Electronic and Conducting Properties of Oligothienoacenes and their Derivatives[J]. CHEMISTRY-AN ASIAN JOURNAL,2012,7(5):1032-1040.
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