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题名: Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents
作者: Zhang, Xiao-Yu1, 2;  Huang, Jin-Dou2;  Yu, Juan-Juan1;  Li, Peng2;  Zhang, Wei-Ping1;  Frauenheim, Thoma3
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2015
DOI: 10.1039/c5cp01868d
卷: 17, 期:38, 页:25463-25470
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: In this study, the electron-transfer properties of alkynylated indenofluorene-diones with various substituents (SiMe3, SiPr3, and SiPh3) that function as n-type organic semiconductors were comparatively investigated at the first-principles DFT level based on the Marcus-Hush theory. The reorganization energies are calculated by the adiabatic potential-energy surface method, and the coupling terms are evaluated through a direct adiabatic model. The maximum value of the electron-transfer mobility of SiPr3 is 0.485 cm(2) V-1 s(-1), which appears at the orientation angle of the conducting channel on the reference plane a-b near to 172 degrees/352 degrees. The predicted maximum electron mobility value of SiPr3 is nearly 26 times larger than that of SiPh3. This may be attributed to the largest number of intermolecular pi-pi interactions. In addition, the mobilities in all three crystals show remarkable anisotropic behavior. The calculated results indicate that SiPr3 could be an ideal candidate as a high-performance n-type organic semiconductor material. Our investigations not only give us an opportunity to completely understand the charge transport mechanisms, but also provide guidelines for designing materials for electronic applications.
关键词[WOS]: FIELD-EFFECT TRANSISTORS ;  THIN-FILM TRANSISTORS ;  CHARGE-TRANSPORT PROPERTIES ;  SENSITIZED SOLAR-CELLS ;  LIGHT-EMITTING-DIODES ;  SINGLE-CRYSTAL ;  HETEROCYCLIC OLIGOMERS ;  OLIGOTHIOPHENE FILMS ;  HOPPING TRANSPORT ;  HOLE MOBILITIES
语种: 英语
WOS记录号: WOS:000361697400096
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146563
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
3.Univ Bremen, Bremen Ctr Computat Mat Sci, D-28359 Bremen, Germany

Recommended Citation:
Zhang, Xiao-Yu,Huang, Jin-Dou,Yu, Juan-Juan,et al. Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,17(38):25463-25470.
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