The nature of the electronic structure at interfaces is crucial to all electronic and optoelectronic devices, in particular the ones based on organic molecular films and, especially, monomolecular layers and single molecules. Bacteriorhodopsin (bR) has been deposited on TiO<sub>2</sub> and gold substrates in systems we have studied. Preliminary DFT calculations estimate the HOMO-LUMO gap of free retinal, mixed halide Perovskite and Spiro OMe-TAD required to engineer bio-sensitized Solar cells. Using the G-311G basis set and the B3PW91 functional, the calculated HOMO-LUMO gap was 2.69 eV for Retinal, 1.1 eV for Spiro and 1.3 eV for mixed halide Perovskite respectively. The retinal can be stabilized in the bR protein by the HOMO-LUMO interaction with the protein environment. Also, Graphene/Fluorographene (G/FG) bilayer is found to have a band gap much lower than the one of Fluorographene (3.8 eV). The bR molecule is surmised to be a promising additional photo-sensitizer for the FTO/ TiO2/perovskite/Spiro/Au heterojunction and for the G/FG Schottky barrier. These results suggest new opportunities for fabricating new “hybrid” electronics and opto-electronics devices by simulating artificial photosynthesis, and call for more efforts in using band structure engineering.

Energetics and band-gap engineering in heterojunction solar cells and graphene/fluorographene interfaces

256th National Meeting (2018)

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