DFT exploration of sensor performances of pristine and metal-doped graphdiyne monolayer to acetaminophen drug in terms of charge transfer and bandgap changes

Abstract In order to study the electronic identity of pristine graphdiyne (GDY) as well as Zinc-doped graphdiyne (ZnGDY), first-principles calculations were done. Main parameters were investigated to analyze the adsorption behavior of acetaminophen (ACE) on the GDY and Zn GDY substrates, including the energy of adsorption, charge transfer along with the shift in the energy gap. The pristine DY sheet showed a weak attraction toward the ACE adsorbate. Additionally, the ACE adsorption onto GDY resulted in a negligible band gap energy shift of about 5.65%. On the contrary, in the gas phase, ZnGDY is mainly affected by the ACE adsorption with the adsorption energy of about 13.65. In addition, the ACE adsorption energy over the Zn-doped sheet was obtained to be 26.76 kcal/mol in the aqueous medium. A mild water solubility of ACE was reported regarding the moderate value of the calculated solvation energy. Noticeable charge transfer occurred during the ACE adsorption onto the ZnGDY substrate compared to the pristine GDY. Finally, the Zn addition resulted in an enhanced tendency toward ACE and the electrical conductivity was shifted by 13.92%, which is required for the sensory role of an adsorbent toward the ACE drug species.