Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents

	Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents
	Zhang, Xiao-Yu 1,2; Huang, Jin-Dou 2; Yu, Juan-Juan 1; Li, Peng 2; Zhang, Wei-Ping 1; Frauenheim, Thoma 3
刊名	physical chemistry chemical physics
	2015
卷号	17 期号:38 页码:25463-25470
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000361697400096
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146563]
专题	大连化学物理研究所_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
推荐引用方式 GB/T 7714	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.