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

TL;DR

This paper investigates the stability, interlayer distances, and electronic band structures of boron nitride bilayers using DFT calculations and tight-binding models to understand their ground state properties.

Contribution

It provides a comprehensive analysis of bilayer stacking configurations, their energies, and a tight-binding parameterization based on DFT results.

Findings

Identified the most stable stacking configuration.

Determined interlayer distances for various stackings.

Extracted tight-binding parameters fitting DFT band structures.

Abstract

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.