Stability and electronic structures of the polar diamond/boron-nitride(001) interface

Structural stability and Electronic structures of polar (001) diamond/cubic-boronitride (c-BN) interface are investigated employing the generalized gradient approximation (GGA) and the first-principles pseudopotential approach. Results for the atomic relaxation at the interface, formation energies, and valence-band offsets are presented for the reconstructed interface with one mixed layer and lateral (1×2) and c(2×2) arrangements. The valence-band offsets of diamond/c-BN(001) depend strongly on the chemical composition of the interface layer but are less sensitive to the type of atomic arrangement at the interface. The calculated formation energies indicate that the diamond/c-BN(001) heterojunction is thermodynamically unstable.