Fascinating effect of dehydrogenation on the transport properties of N-heteropentacenes: transformation from p- to n-type semiconductor

doi:10.1039/c2jm33039c

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	Fascinating effect of dehydrogenation on the transport properties of N-heteropentacenes: transformation from p- to n-type semiconductor
	Tang, Xiao-Dan 1,2; Liao, Yi 1,2; Geng, Hua 3; Shuai, Zhi-Gang 3,4
刊名	JOURNAL OF MATERIALS CHEMISTRY
	2012
卷号	22 期号:35 页码:18181-18191
ISSN号	0959-9428
DOI	10.1039/c2jm33039c
英文摘要	The fascinating effect of dehydrogenation on the charge transport properties of N-heteropentacene (N-PEN) derivatives was systematically investigated through Marcus electron transfer theory coupled with normal mode analysis distributed into internal coordinates for the reorganization energies and the random walk simulation of charge diffusion constants. The calculated results show that dehydrogenation of N-PEN derivatives will markedly increase the electron transfer integrals and simultaneously decrease the energy levels of the lowest unoccupied molecular orbitals (LUMOs) as well as the electron reorganization energies (lambda(e)), which provides a three-in-one advantage for improving the electron transfer. The lower LUMO levels detected in the dehydrogenated N-PENs compared to the hydrogenated ones can be inferred from their electronic structures, that is, the latter are formally antiaromatic, having 2 more electrons than the former (aromatic 22 pi electron species). The reduced reorganization energies of the dehydrogenated N-PENs could be intimately connected to the bonding nature of the nitrogen atoms in the LUMOs. Upon the dehydrogenation of N-PENs, the effective intermolecular pi-overlap in the LUMOs of the nearest-neighboring molecules is enhanced, and then increased the electron transfer integrals. Interestingly, the transport parameters evaluated from the band and hopping models both indicate intrinsic mobility for electron transfer in the dehydrogenated N-PENs. The dehydrogenation of N-PEN derivatives can, thus, be a useful strategy for preparing n-type organic semiconductors.
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000307582800016
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/48701]
专题	中国科学院化学研究所
通讯作者	Liao, Yi
作者单位	1.Capital Normal Univ, Dept Chem, Beijing 100048, Peoples R China 2.NE Normal Univ, Fac Chem, Inst Funct Mat Chem, Changchun 130024, Jilin, Peoples R China 3.Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China 4.Tsinghua Univ, Dept Chem, Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China
推荐引用方式 GB/T 7714	Tang, Xiao-Dan,Liao, Yi,Geng, Hua,et al. Fascinating effect of dehydrogenation on the transport properties of N-heteropentacenes: transformation from p- to n-type semiconductor[J]. JOURNAL OF MATERIALS CHEMISTRY,2012,22(35):18181-18191.
APA	Tang, Xiao-Dan,Liao, Yi,Geng, Hua,&Shuai, Zhi-Gang.(2012).Fascinating effect of dehydrogenation on the transport properties of N-heteropentacenes: transformation from p- to n-type semiconductor.JOURNAL OF MATERIALS CHEMISTRY,22(35),18181-18191.
MLA	Tang, Xiao-Dan,et al."Fascinating effect of dehydrogenation on the transport properties of N-heteropentacenes: transformation from p- to n-type semiconductor".JOURNAL OF MATERIALS CHEMISTRY 22.35(2012):18181-18191.