LAUSR

Abstract By implementing density functional theory method, we studied the dopamine (DA) drug adsorption onto pristine and double-vacancy defected BC3 (DV-BC3) monolayer in order to evaluate the potential application of this nanostructure as a sensing material. The sensitivity of the perfect BC3 nanosheet was negligible toward DA identification of the compound. The adsorption energy of the DA drug on the DV-BC3 surface was calculated to be −29.03 kcal/mol. The electrical band gap and the work function of DV-BC3 decreased from 1.75 and −4.49 to 0.95 eV and −3.27 eV, respectively, after the DA adsorption process. This illustrates the potential application of the DV-BC3 nanosheet as the electronic and work function type sensor, while the perfect BC3 may be only an electronic sensor. A major shift in the adsorption energy was predicted as the solvent dielectric constant increased.