Si 2 BN QuantumDots as Efficient Detectors of Carbamazepine in Aqueous Environment: First principles study

Abstract Pharmaceuticals and personal care products (PPCPs) excreted into the environment have dangerous consequences on environmental impacts and public health. Therefore, it is crucial to find efficient methods for the treatment of these pollutants. Currently, a wide range of physical, biological, and chemical processes are being explored for the removal of such contaminants. Here we consider the capability of the ultrathin Si2BN quantum dots to adsorb and eliminate Carbamazepine. Based on first-principles calculations, we studied the electronic structure and the adsorption energy of Carbamazepine (CBZ) by a stable Si2BN nanoflakes. We estimated the adsorption energies on two different sites of Si2BN monolayer. The calculated positive values (~0.83eV) of adsorption energy implies that the considered Si2BN nanoflakes are able to adsorb Carbamazepine through all the proposed adsorption sites.