Estudo QSPR da eficiência de células solares sensibilizadas por corantes baseados em carbazol

Abstract

An alternative to commonly marketed photovoltaic devices are dye-sensitized solar cells (DSSCs), but they still need improvements to provide greater conversion efficiencies. In these cells, optimizations are generally performed through proposition of new sensitizers. In this sense, in the present work a QSPR study was carried out on the efficiency of DSSCs that use carbazole-based dyes as sensitizers. For this, 2393 molecular descriptors were obtained from 126 selected structures. Thus, through multiple linear regression, four models were obtained, where the one with the highest adjustment and prediction power (R²Train = 0.84, Q²LOO = 0.78, R²Pred = 0.74) was interpreted. Among the molecular characteristics indicated by the most predictive model, the importance of the π bridge length, the ionization potential and the presence of electronegative atoms are pointed out. Based on these characteristics, some modifications in dye’s structure with the highest PCE in the dataset were made, which enabled the identification of structures with predicted PCE exceeding 11%.