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• W2045954402 abstract "Geometric defects in conjugated polymers play a critical role in determining electronic structure and properties such as charge carrier mobility and band gap. Because the relative roles of individual defects are experimentally difficult to discern, computational approaches provide valuable insight if appropriate molecular models are used. Poly(3-alkylthiophenes) are often modeled with very short backbones and without their side chains. We demonstrate the shortcomings of this approach for modeling torsional disorder in poly(3-hexylthiophene) (P3HT). Using a hybrid density functional model, we identify a minimal acceptable model to comprise approximately 10 monomers with explicitly treated alkane side chains. Potential applications of this work extend to polymer electronics and optoelectronics." @default.
• W2045954402 created "2016-06-24" @default.
• W2045954402 creator A5014506032 @default.
• W2045954402 creator A5041866585 @default.
• W2045954402 date "2009-03-16" @default.
• W2045954402 modified "2023-09-25" @default.
• W2045954402 title "Importance of Side Chains and Backbone Length in Defect Modeling of Poly(3-alkylthiophenes)" @default.
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• W2045954402 doi "https://doi.org/10.1021/jp808045j" @default.
• W2045954402 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19290596" @default.
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