期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 23, 期 35, 页码 19693-19707出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp03257g
关键词
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资金
- PRACE [2018184449]
- Leverhulme Trust via the Leverhulme Research Centre for Functional Materials Design [RC-2015-036]
Molecular dynamics simulations were used to study a series of short oligomers based on diketopyrrolopyrrole (DPP), showing that the tendency for these materials to form aggregates is driven by the interaction between DPP fragments and modulated by other conjugated fragments. The main structural and electronic features of the oligomers are fairly similar above the glass transition temperature and at room temperature.
The microscopic structure of high mobility semiconducting polymers is known to be essential for their performance but it cannot be easily deduced from the available experimental data. A series of short oligomers of diketopyrrolopyrrole (DPP)-based materials that display high charge mobility are studied by molecular dynamics simulations to understand their local structuring at an atomic level. Different analyses are proposed to compare the ability of different oligomers to form large aggregates and their driving force. The simulations show that the tendency for this class of materials to form aggregates is driven by the interaction between DPP fragments, but this is modulated by the other conjugated fragments of the materials which affect the rigidity of the polymer and, ultimately, the size of the aggregates that are formed. The main structural features and the electronic structure of the oligomers are fairly similar above the glass transition temperature and at room temperature.
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