期刊
MACROMOLECULES
卷 45, 期 16, 页码 6405-6414出版社
AMER CHEMICAL SOC
DOI: 10.1021/ma301164e
关键词
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资金
- Center for Advanced Molecular Photovoltaics
- King Abdullah University of Science and Technology (KAUST)
- Office of Naval Research
We systematically investigate at the density functional theory level how changes to the chemical structure of donor-acceptor copolymers used in a number of organic electronics applications influences the intrinsic geometric, electronic, and optical properties. We consider the combination of two distinct donors, where a central five-membered ring is fused on both sides by either a thiophene or a benzene ring, with 12 different acceptors linked to the donor either directly or through thienyl linkages. The interplay between the electron richness/deficiency of the subunits as well as the evolution of the frontier electronic levels of the isolated donors/acceptors plays a significant role in determining the electronic and optical properties of the copolymers.
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