Sensing of Acetaminophen Drug Using Silicon-Doped Graphdiyne: a DFT Inspection.

Abstract

Using first-principles calculations, we studied the electronic properties of graphdiyne (GDY) nanosheet and its Si-doped counterpart, SiGDY. Both GDY and SiGDY sheet surfaces were examined for acetaminophen (AP) drug adsorption using adsorption energy, charge transfer, and change in electrical conductivity (as indicators). As shown in this study, pure GDY has little affinity for AP. In specific, only 7.83 percent of the GDY surface's bandwidth energy changed after AP adsorption. On SiGDY, AP has a gaseous energy value of - 18.75kcal/mol, as well as an aqueous energy value of - 49.39kcal/mol. The water-phase solubility of the prescribed medications is determined using their solvation energy value. These charges are transferred between AP and the SiGDY sheet, which is extremely positively charged, giving AP the necessary binding energy. After AP adsorption, the electrical conductivity of SiGDY was increased by approximately 19.01 percent.