▎ 摘　　要

In recent years, two-dimensional nanostructures have become some of the most interesting to be studied for sensing applications. Novel two-dimensional layers, denoted by BC3 and NC3 layers, have been previously synthesised. Motivated by these interesting nanomaterials, in the present study, we have investigated the pristine graphene as well as BC3 and NC3 layers as versatile sensor devices. The main objective of the present work is to study the interaction of graphene, BC3 and NC3 layers withN-nitroso-N-methylurea (NMU) a hazard to human health using the density functional theory (DFT). We found that the more negative values of adsorption energies in the solvent phase reveal that the considered layers can improve their solubility and modify their interaction with the NMU in the aqueous phase. Also, our ultraviolet-visible analysis shows that the electronic spectra of the NMU/sheet complexes show a blue shift toward lower wavelengths. To gain insight into the binding features of considered systems with NMU, the Atoms in Molecules analysis was also performed. Our results determine the electrostatic features of the MNU/BC3 layer bonding. Therefore, ore calculations demonstrated that the graphene-like BC3 layer could be used as potential sensor to detect the NMU.