Exploring the potential of porphyrin-based materials for organic solar cells supported on carbon: A quantum chemistry approach

In this work, novel solar cell materials are studied by using first-principle calculations to improve the electronic structure properties and thus enhance the hypothetical efficiency in the active layer of dye-sensitized solar cells (DSSCs). The modeling of 75 composite systems is explored, based on the interaction of three molecular structures; namely graphene, a linker, and metalated porphyrins (a base species and the coordinated cases with Mg, Cu, Ni, and Zn). The stability and electronic structure properties of 10 composite systems, screened from the original set, were analyzed as potential candidates to be implemented in solar cell devices. All calculations were performed using density functional theory (DFT). This study is intended to screen systems that broaden the range of the absorption spectra in the composite materials of the form porphyrin/carbon by improving the electron transfer properties. The methodology to obtain the final set of selected composite materials may be considered a guide in the design of novel DSSC systems.