First-principles design of a Dirac semimetal: An NP monolayer

Abstract

We report a two-dimensional (2D) Dirac semimetal in an orthorhombic $\mathit{Pmma}$ structure, an NP monolayer, based on first-principles calculations. The NP monolayer is found to be stable according to phonon dispersion and molecular dynamical simulations. It exhibits a pair of anisotropic Dirac cones exactly at the Fermi level, located along high symmetry lines in the Brillouin zone, and shows highly anisotropic in-plane stiffness. First-principles calculations show that Dirac cones are locally stable under strains along the $x$ or $y$ direction and electric fields perpendicular to the monolayer. The Dirac nodes are protected from gap opening by the mirror-reflection symmetry in the $x$ direction. We construct an effective two-band tight-binding model to characterize the Dirac states. Our result provides a promising 2D material for special electronics applications.