Searching proper oligothiophene segment as centre donor moiety for isoindigo-based small molecular photovoltaic materials

Abstract

Systematic studies on a family of photovoltaic molecules are important for fundamentally understanding the basic principles and the key structural factors that govern their photovoltaic performance. In this work, a series of D2-A-D1-A-D2 type small molecules with isoindigo as acceptor (A), oligothiophene as donor (D1), and 5-hexyl thiophene as D2 were designed, synthesized and studied. The number of thiophene unit in oligothiophene segment is systematically varied from 0 to 4. It has been found this structural parameter have significant influence on their phase transition behaviours, light absorption properties, frontier orbital energy levels, molecular packing structures in both neat and blending films with [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM), charge mobility, phase separation morphology, and as well as photovoltaic performances. The compounds bearing odd number of thiophene unit displayed much better photovoltaic performance than those having even number, while the best performance was given by that having terthiophene as D1 unit.