Be3N2 monolayer: A graphene-like two-dimensional material and its derivative nanoribbons

Abstract

Using first-principles calculations, we computationally designed a new two-dimensional (2D) inorganic material, Be3N2 monolayer with a flat hexagonal structure similar to graphene. Good stability of the Be3N2 monolayer is demonstrated by its moderate cohesive energy, the absence of imaginary modes in its phonon spectrum, and the high melting point predicted by molecular dynamics (MD) simulations. The Be3N2 monolayer is a direct band gap semiconductor with a band gap of 3.831 eV that can be effectively tuned by employing an external strain. The wide band gap and outstanding strain-engineered properties make Be3N2 monolayer a highly versatile and promising 2D material for innovative applications in microelectromechanical and nanoelectronic devices. Additionally, the one-dimensional Be3N2 nanoribbons which divided by Be3N2monolayer, are computed to have quite rich characteristics such as direct band gaps with various values, depending on the direction of the division and the width of nanoribbons.