AA-Stacked Borophene-Graphene Bilayer with Covalent Bonding: <i>Ab Initio</i> Investigation of Structural, Electronic and Elastic properties

Abstract

In this Letter, we study the structural, electronic, and elastic properties of single-layer striped borophene stacked on top of single-layer graphene. Through DFT calculation, we show that both the properties of striped borophene and graphene are not fully preserved in the novel heterostructure, which obviously depends on the nature of the chemical bond between the layers. The obtained phonon spectrum confirms the stability of this compound. The divergence of branches in the band structure appears below the Fermi level in the K point in the first Brillouin zone. Moreover, this heterostructure possesses excellent elastic properties and can be considered for use in the field of 2D acousto- and optoelectronics.