Accurate computational studies of carbon doped two-dimensional boron-nitride

Advances in development of atomic-layer crystals with a plethora of new materials are greatly extending the range of possible applications of these two-dimensional (2D) materials. One of these materials is the hexagonal structure of boron nitride (h-BN). Hexagonal BN has a wide band gap and a lattice constant similar to that of graphene. We show that even small quantities of C atoms can offer new functionalities and transform h-BN to be an amazing playground for 2D physics. Large-scale accurate density-functional-theory calculations with the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional reveal the electronic and the magnetic properties of h-BN with substitutionally embedded carbon atoms. Results of local magnetic moments induced by substitution and their interactions are presented for low C concentrations. We also show the electronic structures of quantum dots made of carbon nano-domains for applications in optics and opto-electronics.