Faculty of Chemistry, Razi University, Kermanshah, Iran
Gaining solar energy by the valence electrons of the dye molecules is the first motive force to rule a dye-sensitized solar cell (DSC). This admits the importance of the dye molecule and its features, from the electronic states till the absorbance and the functional groups, to anchor to the nanostructured semiconductor photoanode, attain solar energy and finally convert it into electricity. To this purpose, the current study introduces cyanocobalamin (B12 vitamin) to play this role in DSCs. From one side, density functional theory (DFT) reveals the energy of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and the bandgap of B12 vitamin as -7.4, -4.9, and 2.5 eV, respectively. On the other side, the experimental ultraviolet-visible (UV-Vis) spectroscopy on B12 solution represents its broad absorption spectrum in this region. These results show that the proposing dye perfectly matches the electronic domino of the DSC device. Furthermore, this study discloses the matching semiconductors, redox shuttles, and counter electrodes (CEs) to construct B12-vitaminized dye-sensitized solar cells.