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学科主题: 物理化学
题名: Simulation of Hole Mobility in alpha-Oligofuran Crystals
作者: Huang, Jin-Dou1, 2;  Wen, Shu-Hao1;  Deng, Wei-Qiao1;  Han, Ke-Li1
通讯作者: 韩克利
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2011-03-17
DOI: 10.1021/jp108125q
卷: 115, 期:10, 页:2140-2147
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101;11T4
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
摘要: Simulation of Hole Mobility in alpha-Oligofuran Crystals
研究领域[WOS]: Chemistry
英文摘要: We investigated oligofuran (nF) (n = 3, 4, 6) heterocyclic oligomers as p-type organic semiconductor materials, based on quantum chemistry calculations combined with the Marcus Hush electron transfer theory. It was found that 6F single crystal, with a structure similar to that of 6T, possesses high hole-transfer mobility, which is nearly 17 times larger than that of 6T single crystal. In addtion, the ionization potential (IP) value of 6F is about 5.60 eV, that is, slightly smaller than the IP value of 6T (5.74 eV). The relatively small IP values ensure effective hole injection from the source electrode. Considering that 6T and functional oligothiophenes are active p-type semiconducting materials widely used in organic electronic devices, nFs and nF-based molecules have the potential to be developed as potential high efficiency p-type organic semiconducting materials.
关键词[WOS]: FIELD-EFFECT TRANSISTORS ;  CHARGE-TRANSPORT ;  ORGANIC SEMICONDUCTORS ;  HOPPING TRANSPORT ;  HETEROCYCLIC OLIGOMERS ;  OLIGOTHIOPHENE FILMS ;  THIOPHENE ;  ENERGY ;  OLIGO(THIENYLFURAN)S ;  SPECTROSCOPY
语种: 英语
WOS记录号: WOS:000288113300002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115253
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,Deng, Wei-Qiao,et al. Simulation of Hole Mobility in alpha-Oligofuran Crystals[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2011,115(10):2140-2147.
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