Structural and electronic properties of novel BeN4/MgN4 nanoribbons

Abstract

Nanostructures of novel materials are capable of altering the properties of materials quite drastically. Recently discovered Dirac monolayer BeN4 has drawn much attention since this Nitrogen-based material’s electronic structure is very similar to graphene. In this work, we have analyzed various possiblities of nanoribbons structures of MN4 (M=Be, Mg) monolayer materials. We have proposed several possible geometries of BeN4 and MgN4 nanoribbon structures. More specifically, we have proposed armchair nanoribbons with three possible edge configurations as well as zigzag nanoribbons based on edge geometry. Owing to the changes in coordination environment of nanoribbon edge atoms, the resulting bonding characteristics gets altered at the edges, leading to interesting electronic properties. The electronic structures of these nanoribbons are quite different from monolayer and reveal fascinating edge states that exclusively depend on the edge configuration. Though the armchair nanoribbons are found to be metallic, the electronic structure of zigzag nanoribbons exhibits band gap which lead to huge tunability potential of the investigated nanostructures. Therefore, these nanoribbons can function both, metallic as well as semiconducting as required in device applications which can be tuned by modulating the material geometry.