Optimization of Bulk Heterojunction Photovoltaic Structures with Heterocyclic Derivatives

Photovoltaic structures of the bulk heterojunction type were fabricated, in which derivatives of N,N-diethylamine-3-Methyl-1-Phenyl-1H-pyrazolo[3,4-b]quinoxalines were used as the active layer. The compounds differed in the position of the electron-donating substituent in the carbocyclic ring. Four isomers were subjected to UV-Vis spectrophotometric measurements in solvents of different polarities. The absorption characteristics were experimentally determined for the tested derivatives. The values of HOMO-LUMO levels were determined by means of quantum chemical calculations using the HyperChem software. The current-voltage and dispersion characteristics of the produced OPV were determined. The spectral characteristics of the refractive indices and extinction coefficients of the active layers were determined using the spectroscopic ellipsometry method. These results were used in the analysis and optimization of photovoltaic structures. It was shown that the location of the N,N-diethylamine substituent affects the photophysical properties of the structure and the photovoltaic properties. The optimization of the OPV_2 photovoltaic structure using the coherent model and the 2 x 2 matrix method can be successfully used in modeling optical multilayer structures, including photovoltaic structures.