Theoretical investigation into optical and electronic properties of oligothiophene derivatives with phenyl ring as core or end-capped group in linear and V-shape |
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Authors: | Shanshan Tang Jingping Zhang |
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Affiliation: | (1) Faculty of Chemistry, Northeast Normal University, 130024 Changchun, China;(2) College of Resource and Environmental Science, Jilin Agricultural University, 130118 Changchun, China; |
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Abstract: | A series of thiophene-based oligomers has been designed to explore their optical, electronic, and charge transport properties for charge transport materials. These oligomers consist of oligothiophene, oligo(thienylenevinylene), and m- or p-phenyl as the core in two shapes (linear shape and V-shape). Phenyl ring as the end-capped group is also investigated in the linear shape. The DFT-PBE0/6-31G(d,p) and the TD-PBE0/6-31+G(d,p) calculated results reported herein show that the V-shape oligomers have larger HOMO-LUMO gaps because of meta-substitutions on phenyl cores, corresponding to blue shifts of absorption spectra. The linear oligomers with phenyl ring as end-capped group display red shifts of absorption spectra. The V-shape oligomers provide small reorganization energies. Our recommended polymer possessing 1,2,4-phenyl core and longer OTV side fragments is a good candidate for the design of charge transport and/or solar cell materials. |
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