Electronic Structure Calculation of Adsorbate Gas Molecules on a BN Nanolayer, a First Principle Study

Abstract-In this paper, a first-principle investigation of the electronic properties of monolayer hexagonal boron nitride adsorbing gas molecules of gas molecules of H 2 O, CO 2 , NO, NO 2 , NH 3 and H 2 within density functional theory (DFT) is presented. For full geometric relaxation of the molecules in the vicinity of a BN sheet, we obtain the adsorption geometry, the equilibrium cohesive energies, charge transfer and density of states (DOS). We discuss the changes in the density of states as well as the extent of charge transfer, band gap and finally the exchange energies due to the presence of these adsorptions. These absorptions affect electronic structure of 2D BN sheet. We can identify which of the adsorbate molecules is acting as donor or acceptor