Semiconducting Oligomers of 1,4-dimethoxybenzene, Thiophene and Thiazole: A Theoretical Study
Organic semiconducting oligomers containing three to nine heterocyclic units and based on 1,4-dimethoxybenzene, thiophene and thiazole have been studied by DFT and TDDFT at the B3LYP/6-31G(d,p) level. The energy of each molecule, those of the frontier orbitals HOMO and LUMO,the width of the band gaps and the optical properties ...
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