In the early work, the best electron donor is copper phthalocyanine (CuPc) that mixes with electron acceptor C60 used as an active layer of small molecule organic solar cells. With the development of organic solar cells, more electron donor materials are synthesized. For theoretical modelling, i would suggest the starting point is to use well studied materials for organic solar cells. You could easily find the parameters from publications in your model. Hope it helps.
Another classic is PCBM ([6,6]-Phenyl C61 butyric acid methyl ester). This compound has already been used in fullerene-based solar cells that were commercially available. [Disclaimer: they are no longer, Heliatek is now selling fullerene-free organic solar cells.]