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

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

2011-01-20

arxiv.org/abs/1101.3950v1

Phys. Rev. B 83 (2011) 235312

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Scientific paper

10.1103/PhysRevB.83.235312

We have studied boron nitride monolayer and bilayer band structures. For bilayers, the ground state energies of 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 is determined. Using a minimal tight binding model for the band structures of boron nitride bilayers, the hopping parameters and the onsite energies have been extracted by fitting a tight binding empirical model to the DFT results.

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