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.