Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study

Abstract

The adsorption of gaseous molecules (CO2, SO2, and NO2) on the BN bilayer has been examined via density functional theory (DFT) simulations to determine the potential for gas sensor detection. CO2 and NO2 molecules are low physically adsorbed on the BN bilayer with low adsorption energies and visible charge transfer. Wheras SO2 adsorbed on the BN bilayer via strong physical adsorption. As a result, with Ea of −0.3854 eV, −0.532 eV, and −0.3255 eV, these molecules are only mildly bound to a BN bilayer. These findings imply that the BN bilayer cannot be used to detect NO2, SO2, and CO2 as gas sensors. Further, the optical characteristics of the BN bilayer are not significantly altered by the formation of CO2/BN, SO2/BN, and NO2/ BN.