Silole-based oligomers as electron transport materials

Abstract: The structure–property relationships of two series of silole-based oligomers including 1,1-substituted oligo(2,5-siloles) and the compounds based on phenylethynylene moieties alternated with fused silole rings (PhEtS) are theoretically investigated using density functional theory. Their electronic, optical and charge transport properties are analyzed in detail. All silole derivatives have typical low-lying LUMOs. The reorganization energies and thereby the charge transport of these oligomers are evaluated. PhEtS molecules show reorganization energies comparable to those of thiophenes that are good for this property. Calculated results thus suggested that silole-based oligomers can be considered as potential candidates to be used as materials for electron transport. [Copyright &y& Elsevier]