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学科主题: 物理化学
题名: Anisotropic Charge Transport in Bisindenoanthrazoline-Based n-Type Organic Semiconductors
作者: Zhang, Xiao-Yu1;  Zhao, Guang-Jiu1
通讯作者: 赵广久
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2012-07-05
DOI: 10.1021/jp303235x
卷: 116, 期:26, 页:13858-13864
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 ;  Technology
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 theoretically investigated the charge-transport properties in bisindenoanthrazoline-based n-type organic semiconductors at the first-principle DFT level based on the Marcus-Hush theory. The relationship between molecular packing and charge transport for DADF and DADK, which are of different geometries as a novel n-type bisindenoanthrazilines (BIDAs) organic semiconductor, was presented. We theoretically demonstrated that DADK single crystal possesses considerable electron-transfer mobility, which is about three times larger than that of DADF. The predicted maximum electron mobility value of DADK is 0.373 cm(2) V-1 s(-1), which appears at the orientation angle near 72 degrees/252 degrees of conducting channel on the reference planes a-c. In addition, the angle dependence of mobility in all two crystals shows remarkable anisotropic behavior. The calculated results indicate that DADK may be an ideal candidate as a high-performance n-type organic semiconductor material. We also demonstrated that the molecular geometry of organic semiconductor plays an important role in determining the molecular stacking, electronic properties, and charge-transport behaviors. Theoretical investigation of organic semiconductors is helpful for evaluating the charge-transport behaviors to realize better charge-transfer efficiency and design higher performance electronic materials.
关键词[WOS]: FIELD-EFFECT TRANSISTORS ;  THIN-FILM TRANSISTORS ;  HETEROJUNCTION SOLAR-CELLS ;  SINGLE-CRYSTAL ;  HIGH-PERFORMANCE ;  ELECTRONEGATIVE OLIGOTHIOPHENES ;  HETEROCYCLIC OLIGOMERS ;  AMBIPOLAR TRANSPORT ;  CONJUGATED POLYMERS ;  MOLECULAR MATERIALS
语种: 英语
WOS记录号: WOS:000305933900004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118090
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, Xiao-Yu,Zhao, Guang-Jiu. Anisotropic Charge Transport in Bisindenoanthrazoline-Based n-Type Organic Semiconductors[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2012,116(26):13858-13864.
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