Study of electronic properties and bonding configuration at the BN/SiC interface

Abstract

The electronic properties and bonding configuration at the interface between cubic (zinc blende) BN and 3C-SiC are studied using the first principle linear muffin-tin orbital (LMTO) method based on local-density-functional (LDA) theory. The (001) superlattice of BN(n)/SiC(n) (n = 1-6) is used to study the interface. The calculated results show that the preferred bonding configuration is Si-N and C-B for the (001) BN/SiC interface. The formation energy of the interface is studied as a function of thickness of the superlattice. The origin of the bond formation as well as the electronic properties of the interface are also investigated.