Abstract
This contribution reports on the photosensitizing competence of Sn(IV)tetrakis(4-pyridyl)porphyrins (SnTP) for potential applications in dye sensitized solar cell (DSSC). The photosensitization of SnTPs is accounted on the basis of different axial ligands (OH−, Cl−, and H2O) and the pyridine protons. The qualitative information on the photovoltaic performance of the sensitizers is obtained at B3LYP/6-31+G(d) level of theory with LANL2DZ basis set for Sn atom through the calculation of parameters such as free energy change of electron injection ( $$\Delta G^{\text{inject}}$$ ) and regeneration ( $$\Delta G^{\text{reg}}$$ ), oxidation potentials, exciton binding energy, open-circuit voltage, light harvesting efficiency and quantum reactivity descriptors. The evaluation of solvent effects is carried out in Tetrahydrofuran (THF) and Dimethylformamide (DMF) solutions employing conductor-like polarizable continuum model (C-PCM). The overall results emphasize that the enhanced photo-sensing action can be achieved by the Sn complexes having OH− and Cl− ligands without pyridine protonation. Axial ligation and pyridine protonation significantly affect the electronic excitation properties of Sn complexes. The overall results recommend the application of [(OH−)Sn(OH−)TP] and [(Cl−)Sn(Cl−)TP] photosensitizers in dye sensitized solar cells.
Published Version
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