Abstract
The structure of two new layered polymorphic varieties of boron nitride was calculated by the density functional theory method using the gradient approximation. The structure of layers BN-L4-8 and BN-L4-6-12 differs from the structure of the hexagonal layer of boron nitride in that their surface is formed not only from hexagons. As a result of the calculations, it was found that the sublimation energy of the new layers (17.36 and 17.14 eV (BN)-1 for the layers BN-L4-8 and BN-L4-6-12, respectively) is less than the sublimation energy of hexagonal boron nitride ( 18.14 eV (BN)-1). The band gap of new boron nitride polymorphs is about 3.9 eV, which is less than the calculated width of the band gap in BN-L6 – 4.69 eV.
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