Ni-doping effects on the c-BN structural and electronic properties from density functional theory calculations. Issue 1 (June 2021)

• Record Type: Journal Article
• Authors: Ramadhan, M R; Piliang, M Z
• Is Part Of: Journal of physics. Volume 1951:Issue 1(2021)
• Publication Date: 2021-06
• Subjects: Physics -- Congresses; 530.5
• DOI: 10.1088/1742-6596/1951/1/012010
• Languages: English
• ISSNs: 1742-6588

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.