Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers

doi:10.1021/jp412782n

CORC > 化学研究所 > 中国科学院化学研究所

	Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers
	Gao, Xing 1; Geng, Hua 2; Peng, Qian 2; Ren, Jiajun 1; Yi, Yuanping 2; Wang, Dong 1; Shuai, Zhigang 1,2
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2014-04-03
卷号	118 期号:13 页码:6631-6640
ISSN号	1932-7447
DOI	10.1021/jp412782n
英文摘要	Understanding the carrier transport processes and predicting the carrier mobility from first principle in organic electronic materials has been a longstanding challenge. We have applied the nonadiabatic Ehrenfest dynamics coupled with density functional tight binding (DFTB) to investigate the carrier motion in the donor acceptor type polymer for photovoltaics. The equations of motion for the electrons are evolved under the fixed subspace spanned by the active molecular orbitals during each nuclear time step, and the feedback from charge to the nuclei motions, namely, the polaronic effect, is considered. We then use this methodology to investigate the charge transport dynamics for the ladder-type poly(p-phenylenes) (LPPP) and poly(diketopyrrolo-pyrrole (DPP)) series with similar to 2 x 10(3) atoms. The carrier mobilities are evaluated via the diffusion process. It was found that the diffusion abilities are determined by the magnitude of transfer integrals and localization length for frontier orbital, which is caused by the self-trapping effects (polaron) arising from the double bond stretching and twisting motions. This method can be useful in exploring the underlying charge transport behavior and improving the structure design of materials in organic electronics.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000334258600011
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/51779]
专题	中国科学院化学研究所
通讯作者	Shuai, Zhigang
作者单位	1.Tsinghua Univ, Dept Chem, MOE Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, BNLMS, Inst Chem, Key Lab Organ Solids, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Gao, Xing,Geng, Hua,Peng, Qian,et al. Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2014,118(13):6631-6640.
APA	Gao, Xing.,Geng, Hua.,Peng, Qian.,Ren, Jiajun.,Yi, Yuanping.,...&Shuai, Zhigang.(2014).Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers.JOURNAL OF PHYSICAL CHEMISTRY C,118(13),6631-6640.
MLA	Gao, Xing,et al."Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers".JOURNAL OF PHYSICAL CHEMISTRY C 118.13(2014):6631-6640.