Anisotropy of Polarizability of Fullerene Higher Adducts for Assessing the Efficiency of Their Use in Organic Solar Cells

Currently, the purified higher C-60 fullerene adducts come into use as electron-acceptor materials in organic solar cells. As known, the number of regioisomeric structures grows up rapidly with the increase of the number of addends in C-60 derivatives. To make the computational description of their diversity, an accurate quantum chemical investigation of anisotropy of polarizability of C-60 higher adducts has been performed by the modern density functional theory method. The correlation between the calculated dihydronaphthyl-C-60 bisadducts anisotropies and the key output parameters of organic solar cells, based on them, has been found. The data on the higher fullerene adducts anisotropy may be useful to search for new fullerene-based electon-acceptor materials for organic solar cells.