Optical Charge Transfer Transitions in Supramolecular Fullerene and Porphyrin Compounds in the Crystalline State

Abstract

By the DFT method with the planar wave basis set and in the PAW approximation the geometric and electronic structures of four supramolecular compounds of porphyrin and fullerene molecules in the crystalline state are performed: H2TPP·C60·3 toluene, H2TpivPP·C60, H2T3,5-dimethylPP·C70·4 toluene, and NiT4- methyl 70 PP·2C ·2 toluene. The geometry is optimized using the PBE functional and the Grimme DFT-D2 dispersion interaction correction. The electronic structure and absorbance spectra are calculated using the HSE functional. It is shown that the H2TPP·C60·3 toluene structure having a sufficiently wide absorbance wavelength range, which results in a photoinduced electron transition from the higher occupied states formed by porphyrin molecules to the lower unoccupied states formed by fullerene molecules, is most promising for the design of photogalvanic elements.