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题名: Effects of carbon chain on hole-transport properties in naphtho[2,1-b:6,5-b ']difuran derivatives: Remarkable anisotropic mobilities
作者: Zhang, Xiao-Yu1, 2;  Zhao, Guang-Jiu2;  Huang, Jin-Dou2;  Zhang, Wei-Ping1
关键词: Carbon chain ;  Hole transport ;  Anisotropic mobility ;  p-Type organic semiconductor
刊名: ORGANIC ELECTRONICS
发表日期: 2014-11-01
DOI: 10.1016/j.orgel.2014.09.011
卷: 15, 期:11, 页:3341-3348
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology ;  Physical Sciences
类目[WOS]: Materials Science, Multidisciplinary ;  Physics, Applied
研究领域[WOS]: Materials Science ;  Physics
英文摘要: Theoretical investigations of hole-transport properties in two naphtho[2,1-b:6,5-b']difuran derivatives as novel p-type organic semiconductor based on the Marcus-Hush theory combining quantum mechanics are carried out. This work focuses on the effects of carbon chain on molecular orbitals, partial charge difference, ionization potential, internal energy relaxation, and hole-transport behaviors. Through computational modeling, we are shedding light on the favorable function of C8-DPNDF single crystal as p-type organic material. With the introduction of octyl group, C8-DPNDF single crystal possesses high hole-transfer mobilites (1.589 cm(2) V-1 s(-1)) and remarkable anisotropic behavior. The simulated anisotropic mobility curve of C8-DPNDF demonstrates the maximum value of the mobility appears when the measuring conducting channel is along the b-axis of the single crystal. The adiabatic ionization potential (AIP) and vertical ionization potential (VIP) of C8-DPNDF are about 6.312 and 6.399 eV, that is, slightly smaller than those of DPNDF. The relatively small IP values can ensure effective hole injection from the source electrode. The data obtained from the present work can be used to prove that C8-DPNDF molecule has the potential to develop into high-efficient p-type organic semiconductor materials, whose hole-transport mobility can be further improved when the measuring transistor channel is controlled carefully. (C) 2014 Elsevier B.V. All rights reserved.
关键词[WOS]: FIELD-EFFECT TRANSISTORS ;  THIN-FILM TRANSISTORS ;  STACKED ORGANIC SEMICONDUCTOR ;  HETEROJUNCTION SOLAR-CELLS ;  DENSITY-FUNCTIONAL THEORY ;  CHARGE-TRANSPORT ;  HETEROCYCLIC OLIGOMERS ;  ELECTRONIC-STRUCTURE ;  AMBIPOLAR TRANSPORT ;  CONJUGATED POLYMERS
语种: 英语
WOS记录号: WOS:000344424500089
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145538
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 Univ Technol, Sch Mat Sci & Engn, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhang, Xiao-Yu,Zhao, Guang-Jiu,Huang, Jin-Dou,et al. Effects of carbon chain on hole-transport properties in naphtho[2,1-b:6,5-b ']difuran derivatives: Remarkable anisotropic mobilities[J]. ORGANIC ELECTRONICS,2014,15(11):3341-3348.
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