New diamond-like phases boron nitride TA-type

Abstract

Abstract A theoretical study of the structure and electronic properties of three new polymorphic varieties of diamond-like phases of boron nitride, the atoms of which are in equivalent crystallographic positions, was carried out by the density functional theory (DFT) method in the generalized gradient approximation (GGA). The primary structures of these phases were built modelically from the corresponding carbon diamond-like phases by replacing carbon atoms with alternating boron and nitrogen atoms, so that an atom of one kind was surrounded by atoms of another kind. As a result of the calculations, the possibility of stable existence of new structural varieties of boron nitride was established: BN-TA1, BN-TA2, BN-TA3. The sublimation energy of new BN phases varies from 17.08 to 17.59 eV(BN)−1. The new BN polymorphs are wide-gap semiconductors with a band gap at the Fermi energy level from 3.6925 to 5.4565 eV.