A Novel Quasi‐Planar Two‐dimensional Carbon Sulfide with Negative Poisson's Ratio and Dirac Fermions

Abstract

AbstractIn the present study, a novel and unconventional two‐dimensional (2D) material with Dirac electronic features has been designed using sulflower with the help of density functional theory methods and first principles calculations. This 2D material comprises of hetero atoms (C, S) and belongs to the tetragonal lattice with P4/nmm space group. Scrutiny of the results show that the 2D nanosheet exhibits a nanoporous wave‐like geometrical structure. Quantum molecular dynamics simulations and phonon mode analysis emphasize the dynamical and thermal stability. The novel 2D nanosheet is an auxetic material with an anisotropy in the in‐plane mechanical properties. Both composition and geometrical features are completely different from the conditions necessary for the formation of Dirac cones in graphene. However, the presence of semi‐metallic nature, linear band dispersion relation, massive fermions and massless Dirac fermions are observed in the novel 2D nanosheet. The massless Dirac fermions exhibit highly isotropic Fermi velocities (vf=0.68×106 m/s) along all crystallographic directions. The zero‐band gap semi metallic features of the novel 2D nanosheet are perturbative to the electric field and external strain.