Morphology and Stability of the Diamond/BN (001) and (111) Interfaces Based on Ab Initio Studies

The morphology, charge distribution and energetic stability of interfaces in the diamond/c-BN heteropolar junctions grown along [001] and [111] crystallographic directions are obtained from first principles calculations in the framework of density functional theory. It turns out that there exist reconstructions of the abrupt interfaces of the C and N adjacent layers (C-N type) that induce charge compensation and lead to the stabilization of the interfaces. On the contrary, our studies strongly suggest that analogous reconstructions of the abrupt interfaces of C and B adjacent layers (C-B type) are not energetically favorable and do not stabilize abrupt interfaces.