The nature of excited states in dipolar donor/fullerene complexes for organic solar cells: evolution with the donor stack size

	The nature of excited states in dipolar donor/fullerene complexes for organic solar cells: evolution with the donor stack size
	Shen, Xingxing 1,2; Han, Guangchao 1,2; Yi, Yuanping 1
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2016-06-21
卷号	18 期号:23 页码:15955-15963
英文摘要	Electronic delocalization at donor/acceptor (D/A) interfaces can play an important role in photocurrent generation for organic solar cells. Here, we have investigated the nature of local excited and interfacial charge transfer (CT) states in model complexes including one to four anti-parallel stacking dipolar donor (DTDCTB) molecules and one fullerene (C-60) molecule by means of density functional theory (DFT) and time-dependent DFT (TDDFT). For all the donor-to-acceptor CT states, despite the number of DTDCTB molecules in the complexes, the hole is mainly localized on a single DTDCTB, and moves farther away from C-60 for the energy higher level. However, the highest occupied molecular orbitals (HOMOs) and the excitonic states (EX) including the bright and dark EX are delocalized over the whole donor stacks in the complexes. This implies that the formation of ordered DTDCTB arrangements can substantially shorten the exciton diffusion process and facilitate ultrafast charge generation. Interestingly, owing to strong intermolecular Coulomb attraction, the donor-to-donor CT states are situated below the local excited states, but can approach the donor-to-acceptor CT states, indicating a weak role as charge traps. Our work would be helpful for understanding the electronic delocalization effects in organic solar cells.
收录类别	SCI
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/35581]
专题	化学研究所_有机固体实验室
作者单位	1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, CAS Key Lab Organ Solids, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Shen, Xingxing,Han, Guangchao,Yi, Yuanping. The nature of excited states in dipolar donor/fullerene complexes for organic solar cells: evolution with the donor stack size[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(23):15955-15963.
APA	Shen, Xingxing,Han, Guangchao,&Yi, Yuanping.(2016).The nature of excited states in dipolar donor/fullerene complexes for organic solar cells: evolution with the donor stack size.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(23),15955-15963.
MLA	Shen, Xingxing,et al."The nature of excited states in dipolar donor/fullerene complexes for organic solar cells: evolution with the donor stack size".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.23(2016):15955-15963.