Enhanced properties of covalently coupled borophene-graphene layers through fluorination and hydrogenation

Recently, a new compound, borophene-graphene vertical heterostructure, has been grown successfully on argent substrate. Unlike van der Waals heterostructures composed of two-dimensional (2D) materials, borophene is covalently bound to graphene. It is assumed that hydrogen and fluorine doping can significantly expand applications of this material. Here, we provide a detailed study of H- and F-passivated borophene-graphene layers. Structural, dynamic, electronic, optic, elastic, and piezoelectric properties are analyzed. Through DFT calculation, we show that the type of doping determines the strength of interlayer interaction in the proposed borophene-graphene materials. It turned out the band structure of the borophene-graphene can be tuned by passivating but only three of the six considered heterostructures are dynamically stable. Possible applications in acousto- and optoelectronics of stable materials with high values of piezoelectric constants and absorption coefficients are shortly discussed.

Automated summary

A borophene-graphene vertical heterostructure has been successfully grown on argent substrate, showing potential applications through hydrogen and fluorine doping. The strength of interlayer interaction in these materials is determined by the type of doping, with band structure tunable by passivating but only a few of the considered heterostructures are dynamically stable. The potential applications in acousto- and optoelectronics are briefly discussed for stable materials with high piezoelectric constants and absorption coefficients.