Ni-doping effects on the c-BN structural and electronic properties from density functional theory calculations

Abstract

Abstract Cubic boron nitride (c-BN) is known for its hardness parameter and wide range of electronic applications due to its band gap value. Here we investigated the doping effect of Ni atom on the c-BN system within the framework of density functional theory calculation. Generalized gradient approximation (GGA) is utilized as the exchange-correlation energy to estimate bulk modulus and band gap parameters. Supercell structure is consists of 8-unit cells in the formation of 2 × 2 × 2, with a single Ni atom replacing either B or N atoms. We observed that the bulk modulus of the c-BN type structure is slightly decreased followed by an increase of the lattice constants with the addition of Ni atoms to either B or N atoms. The mid-gap state introduced by Ni atom is apparent in both cases which effectively reduces the band gap of the c-BN system.