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Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents
Zhang, Xiao-Yu1,2; Huang, Jin-Dou2; Yu, Juan-Juan1; Li, Peng2; Zhang, Wei-Ping1; Frauenheim, Thoma3
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2015
DOI10.1039/c5cp01868d
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
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
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.
语种英语
WOS记录号WOS:000361697400096
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146563
专题中国科学院大连化学物理研究所
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
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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.
APA Zhang, Xiao-Yu,Huang, Jin-Dou,Yu, Juan-Juan,Li, Peng,Zhang, Wei-Ping,&Frauenheim, Thoma.(2015).Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,17(38),25463-25470.
MLA Zhang, Xiao-Yu,et al."Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.38(2015):25463-25470.
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