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题名: The nature of excited states in dipolar donor/fullerene complexes for organic solar cells: evolution with the donor stack size
作者: Shen, Xingxing1, 2; Han, Guangchao1, 2; Yi, Yuanping1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2016-06-21
卷: 18, 期:23, 页:15955-15963
收录类别: SCI
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.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35581
Appears in Collections:有机固体实验室_期刊论文

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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
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