Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives
作者： Eliezer Fernando Oliveira , Francisco Carlos Lavarda
DOI: 10.1016/J.POLYMER.2016.07.003
关键词:
摘要: Abstract Poly(3-hexylthiophene) (P3HT) is a common material used as electron donor element in active layers of organic solar cells. Previous studies have shown that possible to improve the electronic properties P3HT through chemical substitutions empty beta-position thiophene rings; however, up now it was not reported effect charge transport P3HT. In this work we theoretically investigate reorganization energy related holes and electrons 19 derivatives, employing combination density functional theory calculate structure semiempirical method optimize geometry. Our results show are able carrier transfer rate, but certain substituents tend favour greater than holes, which desirable for polymeric materials.
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