A periodic DFT study on superior adsorption of an azo dye over B۳O۳ monolayer

The objectives of this DFT study are to consider the adsorption properties of the ۴-[۲-[۴-(dimethylamino) phenyl] diazenyl]-benzoic acid (p-methyl red) dye molecule on the pristine B۳O۳ semiconducting layer for potential application in dye-sensitized solar cells. Adsorption of dye molecules on different positions of the B۳O۳ nanosheet leads to the formation of the complexes with favorable adsorption energy in the range of -۰.۲۵ to -۱.۴۸ eV and the ۵۰ to ۵۷% percentage of change in band gap energy of the monolayer. The dye molecule is adsorbed in two forms on the B۳O۳ surface, the complexes of the trans-isomer with a more negative adsorption energy of -۱.۴۸ eV being more stable than -۱.۴۱ eV of the cis-isomer complexes. By the adsorption of dye molecules on the pristine B۳O۳ surface, the electronic properties of the surface change a lot, which in this work can be proved with the percentage of the changes in the gap energy of more than ۵۰%. The present study results show that the studied substrate may be suitable for application in dye-sensitized solar cells via pairing with a desired dye molecule.

Keywords:

B۳O۳ monolayer , Solar Cell , DSSC , DFT study