Stability of boron nitride bilayers : ground-state energies, interlayer distances, and tight-binding description

摘要

We have studied boron nitride monolayer and bilayer band structures. For bilayers, the ground-state energiesof the different five stackings are computed using DFT in order to determine the most stable configuration. Also,the interlayer distance for the five different types of stacking in which boron-nitride bilayers can be found isdetermined. Using a minimal tight-binding model for the band structures of boron nitride bilayers, the hoppingparameters and the on-site energies have been extracted by fitting a tight-binding empirical model to the DFTresults.