Reactivity of Defective Hexagonal Boron Nitride Monolayers

Abstract

The results are presented from quantum-chemical modeling of the chemisorption of atomic hydrogen and fluorine on the surface of a hexagonal boron nitride monosheet containing a number of stable intrinsic, impurity, and complex defects in different charge states. The objects of study are antisite defects, interstitial atoms, vacancy defects, carbon and oxygen impurities, and complex “impurity + vacancy” defects. The configurations of molecular orbitals (MOs) for the studied defects are analyzed. It is found that hydrogen is more actively with nitrogen atoms in most of the considered cases, while fluorine exhibits higher activity toward boron atoms.