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题名: P3HT:DiPBI bulk heterojunction solar cells: morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy
作者: Winands, Thorsten1, 2; Boeckmann, Marcus1, 2; Schemme, Thomas3; Phong-Minh Timmy Ly1, 2; de Jong, Djurre H.4, 5; Wang, Zhaohui6; Denz, Cornelia3; Heuer, Andreas4, 5; Doltsinis, Nikos L.1, 2
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2016-02-28
卷: 18, 期:8, 页:6217-6227
收录类别: SCI
英文摘要: Coarse grained molecular dynamics simulations are performed for a mixture of poly(3-hexylthiophene) (P3HT) and diperylene bisimide (DIPBI). The effect of different annealing and cooling protocols on the morphology is investigated and the resulting domain structures are analyzed. In particular, pi-stacked clusters of DiPBI molecules are observed whose size decreases with increasing temperature. Domain structure and diffusivity data suggest that the DiPBI subsystem undergoes an order -> disorder phase transition between 700 and 900 K. Electronic structure calculations based on density functional theory are carried out after backmapping the coarse grained model onto an atomistic force field representation built upon first principles. UV/vis absorption spectra of the P3HT:DiPBI mixture are computed using time-dependent density functional linear response theory and recorded experimentally for a spin-coated thin film. It is demonstrated that the absorption spectrum depends sensitively on the details of the amorphous structure, thus providing valuable insight into the morphology. In particular, the results show that the tempering procedure has a significant influence on the material's electronic properties. This knowledge may help to develop effective processing routines to enhance the performance of bulk heterojunction solar cells.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35909
Appears in Collections:有机固体实验室_期刊论文

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作者单位: 1.Univ Munster, Inst Festkorperphys, Wilhelm Klemm Str 10, D-48149 Munster, Germany
2.Ctr Multiscale Theory & Computat, Wilhelm Klemm Str 10, D-48149 Munster, Germany
3.Univ Munster, Inst Angew Phys, Corrensstr 2-4, D-48149 Munster, Germany
4.Univ Munster, Inst Phys Chem, Corrensstr 28-30, D-48149 Munster, Germany
5.Ctr Multiscale Theory & Computat, Corrensstr 28-30, D-48149 Munster, Germany
6.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
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