Some anthracene derivatives with N,N-dimethylamine moieties as materials for photovoltaic devices

Photovoltaic properties of novel composites consisting of poly(3-decylotiophene-4,5-diyl) PDT with doped anthracene dye chromophore were explored. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels of the composite were estimated by means of DFT B3LYP quantum chemical calculations. The open-circuit voltage was found to be enhanced with the increase of the chromophore state dipole moment, however short-circuit current is diminished. Despite the values of the quantum efficiencies not being too large (about 0.16–0.19%), the influence of the state dipole moments should be taken into account during the further research of materials with improved photovoltaic responses. One of possible mechanisms may be related to existence of trapping polaron states, which are directly related to the state dipole moments of the chromophore interacting with the dipole moments of the particular polymer chains.