A first-principles study on the impact of different interface bonding configurations and proportions on the transition to metallic characteristics in two-dimensional C-BN heterostructures

The diverse stacking configurations of two-dimensional (2D) materials are anticipated to exert significant influence over the structure and effectively modulate its physical properties. 2D diamond-like carbon (C) and cubic boron nitride (cBN) show better electronic properties than their bulk materials. Due to their good lattice matching, the 2D different stacking structures for the (111)-oriented are investigated by various proportions, which would receive controllable electronic properties. The results show that the structures become much more stable following the increase in the number of layers; the structures of CB bonded at the interface are more stable than the CN bonded. In the electronic properties of the heterogeneous structures they constructed, the 2D BN characteristics are more dominant, and they show metallic characteristics when BN layers reach more than 3. The new findings further expand the semiconductor fields of 2D diamond-like C and cBN heterogeneous structures applications.