A DFT investigation for the Dopamine adsorption on the pristine and defected blue arsenic-phosphorus monolayers

In this study, the adsorption mechanism of the Dopamine (DA) molecule on the pristine and vacancy-defected b-AsP monolayers was investigated using DFT methods in order to reveal the drug carrying and sensing potential of b-AsP. For this purpose, the structural and electronic properties of many possible adsorption models on the pristine and defected b-AsP surfaces were calculated. According to the results, vacancy defects in the monolayer significantly increase the adsorption energy of the DA molecule. Additionally, the presence of defects triggers some important changes in the electronic and magnetic structure, revealing a prediction that b-AsP can be used as a sensor for DA-type molecules. The spin dependence of electronic properties also points out that these defected structures may be good candidates for some spintronic applications. The flattening of the DA molecule parallel to the surface in some models indicates the possibility that AsP could be a substrate candidate for molecule polymerization.