期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 135, 期 44, 页码 16585-16594出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja408355p
关键词
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资金
- NSERC-Discovery grant
- FQRNT-Team grant
Organic oligomers and polymers with extended pi-conjugation are the fundamental building blocks of organic electronic devices. Novel routes are being explored to create tailor-made organic materials, and recent progress in organic chemistry and surface chemistry has led to the synthesis of planar 2D polymers. Here we show how extending pi-conjugation in the second dimension leads to novel materials with HOMO-LUMO gaps smaller than in ID polymers built from the same parent molecular repeat unit. Density functional theory calculations on experimentally realized 2D polymers grant insight into HOMO-LUMO gap contraction with increasing oligomer size and show fundamental differences between ID and 2D band gap engineering. We discuss how the effects of cross-conjugation and dihedral twists affect the electronic gaps.
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