New polymorphic varieties of boron nitride with structure similar to graphyne

Seven new layer polymorphic varieties of boron nitride, with a structure similar to the structure of the α, β and γ types of graphyne layers, were theoretically studied. The calculation of the structure and electronic properties was carried out by the ab initio method of the density functional theory. The sublimation energy varies from 16.29 eV (BN)−1 (minimum for the BN-α-L6 layer) to 17.00 eV (BN)−1 (maximum for the BN-γ1-L6 layer). The structure of BN polymorphs differs in the values of the Def parameters characterizing the relative degree of deformation of their structure. The band gap of the boron nitride layers varies from 2.14 to 4.02 eV.