Super-exchange-induced high performance charge transport in donor-acceptor copolymers

	Super-exchange-induced high performance charge transport in donor-acceptor copolymers
	Cheng, Changli 1; Geng, Hua 2; Yi, Yuanping 2; Shuai, Zhigang 1
刊名	JOURNAL OF MATERIALS CHEMISTRY C
	2017-04-07
卷号	5 期号:13 页码:3247-3253
英文摘要	Based on the super-exchange (SE) model and first-principles computations, we demonstrate that donor-acceptor copolymers can intrinsically possess an ultra-small effective mass due to the SE effect, rationalizing the recent experimental demonstration of ultra-high charge mobility. With the increase of the SE coupling, the effective mass decreases correspondingly. For the first time, we report that the SE coupling for holes is determined by the dihedral angle between the donor and the acceptor moiety, HOMO charge density at the linkage site and the HOMO-LUMO gap of the bridge fragment. Thereby, we put forward a molecular design strategy for large SE coupling so as to obtain an ultra-small effective mass. Finally, by combining a variety of donor and acceptor groups, we predict that several D-A copolymers can potentially possess an ultra-low effective mass due to the long range SE effect, and are expected to be high charge mobility polymers.
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/38103]
专题	化学研究所_有机固体实验室
作者单位	1.Tsinghua Univ, Dept Chem, MOE Key Lab Organ OptoElectron & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Inst Chem, CAS Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Cheng, Changli,Geng, Hua,Yi, Yuanping,et al. Super-exchange-induced high performance charge transport in donor-acceptor copolymers[J]. JOURNAL OF MATERIALS CHEMISTRY C,2017,5(13):3247-3253.
APA	Cheng, Changli,Geng, Hua,Yi, Yuanping,&Shuai, Zhigang.(2017).Super-exchange-induced high performance charge transport in donor-acceptor copolymers.JOURNAL OF MATERIALS CHEMISTRY C,5(13),3247-3253.
MLA	Cheng, Changli,et al."Super-exchange-induced high performance charge transport in donor-acceptor copolymers".JOURNAL OF MATERIALS CHEMISTRY C 5.13(2017):3247-3253.