Tuning structural and electronic properties of β12-Borophene/Graphene heterostructure

Abstract

Heterostructures, owing to their synergistic effects between the layers, have prompted interest as they supply the essential physical properties for extensive potential applications. In this letter, the electronic and structural properties of the newly synthesized vertical [Formula: see text]12-borophene/graphene ([Formula: see text]12-B/Gr) heterostructure are investigated by the density functional theory. This study reveals proper stability for the [Formula: see text]12-B/Gr heterostructure from the binding energies, which facilitate the instability issue of the borophene monolayer. The binding energy shows this heterostructure is a van der Waals (vdW) heterostructure, and the layers are stacked collectively with the aid of the vdW type bond. Additionally, the electronic properties of this novel heterostructure mostly preserve the electronic properties of monolayers. Furthermore, there is a bit of shift in graphene Dirac to the negative energy references to the Fermi level, due to which the graphene n-doped and the transferred charge along with the charge carrier concentration are calculated. The band structure of the [Formula: see text]12-B/Gr heterostructure is a plain sum total of the band structures of monolayers. Owing to this reality, this heterostructure exhibits great conductivity. This property makes the [Formula: see text]12-B/Gr heterostructure to be a good applicant as an anode for ion batteries, lithium, and hydrogen storage applications.