Massless Dirac fermions in stable two-dimensional carbon-arsenic monolayer

Abstract

We predict from DFT based electronic structure calculations that a monolayer made up of Carbon and Arsenic atoms, with a chemical composition (CAs3) forms an energetically and dynamically stable system. The optimized geometry of the monolayer is slightly different from the buckled geometric configuration observed for silicene and germanene. The results of electronic structure calculations predict that it is a semi-metal. Interestingly, the electronic band structure of this material possesses a linear dispersion and a Dirac cone at the Fermi level around the high symmetric K point in the reciprocal lattice. Thus, at low energy excitation (up to 105 meV), the charge carriers in this system behave as massless Dirac-Fermions. Detailed analysis of partial density of state suggests that the 2pz orbital of C atoms plays vital role in determining the nature of the states, which has a linear dispersion and hence the Dirac cone, around the Fermi level. Thus, the electronic properties of CAs3 monolayer are similar to those of graphene and other group IV based monolayers. In addition, we have also investigated the influence of mechanical strain on the properties of CAs3 monolayer. The buckled configuration becomes the planar configuration for a tensile strain beyond 18%. Our results indicate that the monolayer possesses linear dispersion in the electronic band structure for a wide range of mechanical strain from -12 to 20%, though the position of Dirac point may not lie exactly at the Fermi level. The linear dispersion disappears for a compressive strain beyond -12% & it is due to the drastic changes in the geometrical environment around C atom. Finally, we wish to point out that CAs3 monolayer belongs to the class of Dirac materials where the behaviour of particles, at low energy excitations, are characterized by the Dirac-like Hamiltonian rather than the Schrodinger Hamiltonian.