Triisopropylsilylethynyl-Functionalized Graphene-Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations

doi:10.1002/chem.201303308

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	Triisopropylsilylethynyl-Functionalized Graphene-Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations
	Zhang, Lei 1; Fonari, Alexandr 2; Zhang, Yue 1; Zhao, Guangyao 3; Coropceanu, Veaceslav 2; Hu, Wenping 3; Parkin, Sean 4; Bredas, Jean-Luc 2; Briseno, Alejandro L.1
刊名	CHEMISTRY-A EUROPEAN JOURNAL
	2013-12-23
卷号	19 期号:52 页码:17907-17916
关键词	Graphene Organic Electronics Polycyclic Aromatic Hydrocarbon Single Crystals
ISSN号	0947-6539
DOI	10.1002/chem.201303308
英文摘要	Tri-isopropylsilylethynyl (TIPS)-functionalized polycyclic aromatic hydrocarbon (PAH) molecules incorporate structural components of graphene nanoribbons and represent a family of model molecules that form organic crystal semiconductors for electronic devices. Here, we report a series of TIPS-functionalized PAHs and discuss their electronic properties and crystal packing features. We observe that these soluble compounds easily form one-dimensional (1D) packing arrangements and allow a direct evolution of the stacking by varying the geometric shape. We find that the aspect ratio between length and width plays an important role on crystal packing. Our result indicates that when the PAH molecules have zigzag edges, these can provide enough volume for the molecules to rotate and reorient, alleviating the unfavorable electrostatic interactions found in perfectly cofacial - stacking. Density functional theory calculations were carried out to provide insights into how the molecular geometric shape influences the electronic structure and transport properties. The calculations indicate that, among the compounds studied here, brick-layer stacks provide the highest hole mobility.
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000328531000033
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/46943]
专题	中国科学院化学研究所
通讯作者	Briseno, Alejandro L.
作者单位	1.Univ Massachusetts, Dept Polymer Sci & Engn, Conte Polymer Res Ctr, Amherst, MA 01003 USA 2.Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA 3.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Organ Solid Lab, Inst Chem, Beijing 100190, Peoples R China 4.Univ Kentucky, Dept Chem, Lexington, KY 40506 USA
推荐引用方式 GB/T 7714	Zhang, Lei,Fonari, Alexandr,Zhang, Yue,et al. Triisopropylsilylethynyl-Functionalized Graphene-Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations[J]. CHEMISTRY-A EUROPEAN JOURNAL,2013,19(52):17907-17916.
APA	Zhang, Lei.,Fonari, Alexandr.,Zhang, Yue.,Zhao, Guangyao.,Coropceanu, Veaceslav.,...&Briseno, Alejandro L..(2013).Triisopropylsilylethynyl-Functionalized Graphene-Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations.CHEMISTRY-A EUROPEAN JOURNAL,19(52),17907-17916.
MLA	Zhang, Lei,et al."Triisopropylsilylethynyl-Functionalized Graphene-Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations".CHEMISTRY-A EUROPEAN JOURNAL 19.52(2013):17907-17916.