Hydrogenated BN monolayers: A first principles study

In the present contribution we apply first principles calculations to investigate the electronic structures and stability of BN hydrogenated monolayers which include a substitutional carbon atom. For comparison, additional C hydrogenated structures are considered. The obtained results demonstrate that BN chair-like monolayers are more stable than boat-like configurations. It is found that the most stable structures present bond angles quite similar to the characteristic one observed for s p <Superscript>3</Superscript> hybridization. Moreover, a net magnetic moment arises from the introduction of a substitutional carbon impurity. In addition, the results indicate that carbon substitutionals can induce a remarkable reduction of the work function. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013