Stacking interaction and opto-electronic properties of star-shaped benzotrithiophene and its extended derivatives

Abstract

Benzotrithiophene and its derivatives obtained by fusing the aromatic rings at the peripheral sites are modelled using density functional methods for exploring their optoelectronic properties. The studies showed that absorption maximum shifted towards higher wavelengths with the extension of rings, irrespective of the functional used. The above molecules adopt anti-parallel orientations in their stacked dimer. The analysis of the stacked dimers revealed that they interact via van der Waals forces. The charge transport properties are found to vary with the orientation of the molecules. The studies showed that the designed molecules act as electron transporters in their anti-parallel orientation.