title: Theoretical study of oxidation of monovacancies in hexagonal boron nitride (h-BN) sheet by oxygen molecules.
abstract: By performing density functional theory (DFT) calculations, we study the oxidation of monovacancies in hexagonal boron nitride (h-BN) sheet by oxygen molecules. In particular, the changes in structural, electronic, and magnetic properties of defective h-BN sheet are mainly addressed. The results indicate that the local magnetic moments of h-BN sheet would remain intact if its dangling bonds around monovacancy are not fully saturated. In contrast, because the dangling bonds of defective h-BN sheet in the lowest energy configurations are completely saturated, the magnetism of the system is mainly contributed by the adsorbed O₂. Moreover, these oxidized h-BN sheets are converted to semiconductor with various band gaps, which depends on the adsorption site and chemical bonding of O₂ on substrates. Our results may be useful to provide guidance to experimentally study the behavior of h-BN sheet under exposure to the oxygen plasma, which is necessary to estimate its stability in air.
authors.affiliation: Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin, 150025, People's Republic of China.
authors.forename: Jing-wen
authors.initials: JW
authors.lastname: Feng
authors.forename: Jing-xiang
authors.initials: JX
authors.lastname: Zhao
mesh_terms: D000327:Adsorption; D001896:Boron Compounds / Q000737:chemistry*; D008958:Models, Molecular; D008962:Models, Theoretical; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry*
chemical_list: D001896:Boron Compounds; C017282:boron nitride; D010100:Oxygen