Heterostructuring, electronic and hydrogen storage properties of Boron-, Carbon- and Nitrogen-based 2D nanomaterials-A DFT study

Computationally, two-dimensional layers of boron (B), carbon (C), and nitrogen (N), referred to as borophene, graphene, and nitrogene, respectively, can form stable monolayers and van der Waals heterostructures without requiring close lattice matching, provided the atomic species are adjacent in the periodic table. The heterostructures of graphene with borophene, nitrogene and h-BN layer are designed. The heterostructures graphene/borophene and graphene/nitrogene behave like a surface-doped system. Understanding the disorder in these two-dimensional systems may be helpful for device fabrication. The graphene-hBN heterostructure is quite interesting and may have more important applications compared to the other two heterostructures. With improved features, the current graphene and 2D h-BN van der Waals heterostructure presents a special chance to create novel materials with distinct characteristics as the foundation for developing new functional materials. The heterostructure’s geometrical forms and energy of atoms and molecules with varied bonds submerged in van der Waals forces are precisely predicted. Stability and synergistic effects are created by the good interaction between the multilayers, which raises the gravimetric capacity and the adsorption energy of H 2 molecules. The graphene is functionalized with a different number of MgH 2 and then hydrogenated to arrive at a balance between the binding of H 2 and the wt.%. The study’s findings can help build and optimize heterostructures for high-capacity, effective hydrogen storage, advancing the development of sustainable and clean energy solutions.