Colloid &  Nanoscience  Journal

Colloid & Nanoscience Journal

A periodic DFT study on superior adsorption of an azo dye over B3O3 monolayer

Document Type : Original Article

Authors
1 Department of Chemistry, Faculty of Science, Arak University, Arak 38156-8-8349, Iran
2 Institute of Nanosciences and Nanotechnology, Arak University, Arak 38156-8-8349, Iran
Abstract
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.
Keywords

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Volume 1, Issue 1
Winter 2023
Pages 26-38

  • Receive Date 14 December 2022
  • Revise Date 28 February 2023
  • Accept Date 28 February 2023