New structural type of layered boron nitride BN-L4-6-8e.

Ab initio modeling of a new boron nitride polymorph with a layered structure similar to the structure of the graphene layer L4-6-8e, were performed using the density functional theory method. It was found that the new structural type of boron nitride has a stable structure under normal conditions. The sublimation energy of BN-L4-6-8e is 17.78 eV (BN)-1. The unit cell of the layer is rectangular and contains 12 BN molecular groups. The BN-L4-6-8e layer has three different structural positions for boron and nitrogen atoms, respectively. The values of the vectors of elementary translation are a=1.523 nm, b=0.443 nm. The lengths of B-N interatomic bonds vary in the range from 0.1416 to 0.1471 nm. The minimum value of the angle between the bonds is 83.98°, and the maximum is 154.21°. The band gap in the electronic structure of the BN layer at the Fermi energy level is 3.83 eV. [ABSTRACT FROM AUTHOR]