Propylthiouracil drug adsorption on pristine, Cu, Ag, and Au decorated AlP nanosheets

Abstract

B3LYP, M06-2X, and B97D density functionals are utilized for probing the effect of decorating Cu, Ag, and Au on the sensing performance of an aluminum phosphide nanosheet (AlPNS) in detecting the propylthiouracil (PTU) drug. We predict that the interaction of pure AlPNS with PTU is physisorption, and the sensing response (SR) of AlPNS is approximately 3.1. The adsorption energy of PTU changes from −5.1 to −18.7, −18.9, and −19.3 kcal/mol by decorating the Cu, Ag, and Au metals into the AlPNS, respectively. Also, the corresponding sensing response (SR) meaningfully rises to 53.4, 65.1, and 84.2. It indicates that by increasing the atomic number of metals, the sensitivity of metal decorated AlPNS (metal@AlPNS) is increased. Therefore, we found that Au-decorating much more increases the sensitivity of AlPNS toward PTU drug. The SR of metal@AlPNS slightly decreases in the water solvent.