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Relationship between band gap and bond length alternation in organic conjugated polymers
Abstract
We describe calculations of the evolution of the band gap as a function of geometry in conjugated polymers based on aromatic rings: polyparaphenylene, polypyrrole, polythiophene. Our results demonstrate that the gap decreases as a function of increasing quinoid character of the backbone and is thus not minimal in the case of zero bond length alternation, in contrast to the situation found in polyacetylene-like compounds. We stress the consequences of these results for the understanding of the effects of doping and for the design of new organic polymers with small gaps.
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Citations
Cited by
Semiconductors for organic transistors
Facchetti, A. (2007) · Materials Today · doi:10.1016/s1369-7021(07)70017-2 · Cited by 874
Hou, J., Park, M.-H., Zhang, S., Yao, Y., Chen, L.-M., Li, J.-H., & Yang, Y. (2008) · Macromolecules · doi:10.1021/ma800820r · Cited by 760
Molecular Engineering of the Band Gap of π‐Conjugated Systems: Facing Technological Applications
Roncali, J. (2007) · Macromolecular Rapid Communications · doi:10.1002/marc.200700345 · Cited by 722
Low bandgap semiconducting polymers for polymeric photovoltaics
Liu, C., Wang, K., Gong, X., & Heeger, A. J. (2016) · Chemical Society Reviews · doi:10.1039/c5cs00650c · Cited by 555
Neto, B. A. D., Lapis, A. A. M., da Silva Júnior, E. N., & Dupont, J. (2013) · European Journal of Organic Chemistry · doi:10.1002/ejoc.201201161 · Cited by 328
Metadata
- Authors
- Brédas, J. L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1985-04-15
- Volume
- 82
- Issue
- 8
- Pages
- 3808-3811
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2010007250
- Cited by
- 409
- References
- 0
- FWCI
- 7.97
- Type
- journal article
- Language
- en
- Open access
- closed
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- Brédas, J. L. (1985). Relationship between band gap and bond length alternation in organic conjugated polymers. The Journal of Chemical Physics. https://doi.org/10.1063/1.448868
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