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题名: Heteroatomic Effects on Charge-Transfer Mobility of Dianthra[2,3-b:2 ',3 '-f]thieno[3,2-b]thiophene (DATT) and Its Derivatives
作者: Zhang, Ming-Xing1;  Zhao, Guang-Jiu1
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2012-09-13
DOI: 10.1021/jp306311v
卷: 116, 期:36, 页:19197-19202
收录类别: SCI
文章类型: Article
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: In this work, we have carried out theoretical investigation aiming to clarify heteroatomic effect on the electron-transfer mobility of dianthra[2,3-b:2',3'-f]thieno[3,2-b]thiophene (DATT) and its three derivatives by quantum chemistry calculations combined with the Marcus-Hush electron transfer theory. Partial charge differences of heteroatoms are indicated to be the largest among all atoms of the molecule, which confirms the significant influence of heteroatoms on the mobility, since partial charge changes are related to reorganization energies during the process of charge transfer. Heteroatoms are demonstrated to influence the mobility by two novel parameters: the longitudinal off of heteroatoms in each packing style and the angle among close heteroatoms. The little longitudinal offset and appropriate position between orbitals of S atoms determined by the suitable angle among close S atoms are responsible for the largest charge carrier mobility of DATT among the four systems we investigated. On the other hand, the complex with S and Se as heteroatoms provides greater mobility than that of N and O by 1 order of magnitude. The derivative with Se as the heteroatom, which shows large mobility of 4.60 cm(2) V-1 s(-1), is predicted to be very promising as a p-type organic semiconductor.
关键词[WOS]: FIELD-EFFECT TRANSISTORS ;  THIN-FILM TRANSISTORS ;  ORGANIC SEMICONDUCTORS ;  TRANSPORT PARAMETERS ;  ELECTRON-TRANSFER ;  ENERGY ;  CHEMISTRY ;  DESIGN ;  HOLE ;  POLARIZATION
语种: 英语
WOS记录号: WOS:000308631300016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142857
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

Recommended Citation:
Zhang, Ming-Xing,Zhao, Guang-Jiu. Heteroatomic Effects on Charge-Transfer Mobility of Dianthra[2,3-b:2 ',3 '-f]thieno[3,2-b]thiophene (DATT) and Its Derivatives[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2012,116(36):19197-19202.
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