期刊
JOURNAL OF CHEMICAL PHYSICS
卷 144, 期 15, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4945447
关键词
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资金
- Consejeria de Innovacion, Ciencia y Empresa, Junta de Andalucia [FQM-337]
- E2TP-CYTEMA-SANTANDER program
The effect of fluorine substitution on the molecular structure, crystal packing, and n-type semiconducting properties of a set of poly(arylene-ethynylene) polymers based on alternating thiadiazole and phenyl units linked through ethynylene groups has been studied by means of Density Functional Theory. As a result, an enlargement in the interplanar distance between cofacial polymer chains, as well as a decrease of the electronic coupling and electron mobility is predicted. On the other hand, fluorination could facilitate electron injection into the material. A polymer containing both alkoxy pendant chains and fluorine atoms is proposed as a compromise solution between efficiency of electron injection and charge transport within the material. (C) 2016 AIP Publishing LLC.
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