A DFT study on the electronic detection of mercaptopurine drug by boron carbide nanosheets

[Display omitted] •The sensing response of BC3 sheet to the mercaptopurine (MC) drug is 6.6 at 298 K.•By Au decoration on BC3 sheet, the sensing response increased to 384.0.•A short recovery time of 1.26 s was obtained for MC desorption from the Au@BC3N surface.•The water solvent decreases the sensing response of the Pt@BC3N to 328.5. The potential application of pristine and Au-decorated BC3 nanosheet (Au@BC3N) was studied in mercaptopurine (MC) drug detection using density functional theory calculations. The MC drug was physically adsorbed onto the pristine BC3N with the binding energy (Eb) of −7.5 kcal/mol. The electronic properties of the pristine BC3N are not affected by the MC drug, and the sensing response is 6.6 at 298 K. After the Au-decoration, the MC formed an η6-Au half-sandwich with Eb of −33.2 kcal/mol, and the sensing response dramatically increased to 384.0. A short recovery time of 1.26 s was obtained for the MC desorption from the Au@BC3N surface. The water solvent reduces the Eb or the sensing response to −27.0 kcal/mol or 328.5. We concluded that the Au@BC3N may be a promising sensor for the MC detection.