The electronic properties and band-gap discontinuities at the cubic boron nitride/diamond hetero-interface.

ABSTRACT: Clarifying the electronic states and structures of the c-BN/diamond interface is of extreme importance for bundling these two different wide-band gap materials in order to synthesize hybrid structures with new functional properties. In this work, the structural optimization and property determinations were carried out on (100) and (111) c-BN/diamond hetero-interface by using first principles total energy calculations. A 12-layers c-BN above the diamond was found to be energetically reasonable for the calculations of the properties of the hetero-interface. Based on the calculation of the chemical potentials for the c-BN/diamond interface, the hetero-interface with the C-B configuration is the most energetically favorable structure under the (111) and (100) surfaces of diamond, respectively.

SUBMITTER: Zhao D 

PROVIDER: S-EPMC9061889 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature