a periodic dft study on superior adsorption of an azo dye over b3o3 monolayer

The objectives of this dft study are to consider the adsorption properties of the 4-[2-[4-(dimethylamino) phenyl] diazenyl]-benzoic acid (p-methyl red) dye molecule on the pristine b3o3 semiconducting layer for potential application in dye-sensitized solar cells. adsorption of dye molecules on different positions of the b3o3 nanosheet leads to the formation of the complexes with favorable adsorption energy in the range of -0.25 to -1.48 ev and the 50 to 57% percentage of change in band gap energy of the monolayer. the dye molecule is adsorbed in two forms on the b3o3 surface, the complexes of the trans-isomer with a more negative adsorption energy of -1.48 ev being more stable than -1.41 ev of the cis-isomer complexes. by the adsorption of dye molecules on the pristine b3o3 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 50%. 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.