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

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.