DFT study of the adsorption properties and sensitivity of a BN monolayer toward harmful gases.

In this study, we investigate the adsorption of harmful gases - CO, NO, NO, SO, and O molecules - on a BN monolayer using periodic density functional theory. The adsorption energy values for the CO/BN, NO/BN, NO/BN, SO/BN, and O/BN complexes are determined to be -1.96, -1.39, -1.80, -0.70, and - 2.36 eV, respectively. The BN monolayer has the ability to adsorb harmful gas molecules, even in humid air, and displays favorable adsorption energy and standard recovery time when exposed to SO gas. Consequently, the impact of SO gases on the transmission characteristics of the BN monolayer has been assessed through current-voltage analysis. These findings are of great importance as they serve to demonstrate the remarkable sensing capabilities of a BN monolayer in efficiently detecting SO gas. The desorption time for CO, NO, NO, and O molecules is quite long, thereby indicating the remarkable stability of the BN sheet for adsorption of these gases. The current study offer valuable insights for further research into the potential utilization of BN monolayers in long-term monitoring and gas purification applications, specifically in relation to four toxic gases: CO, NO, NO, and O.