Two-dimensional VN with promising magnetic and electronic properties: A theoretical prediction

Due to the unusual and fascinating properties and industrial applications of graphene ,vital research has been done on other two-dimensional (2D) nanomaterials .The impressive efforts have motivated scientists to synthesize and predict new two-dimensional. In fact, inspired by these efforts, many excellent 2D materials have been studied theoretically and experimentally. Half-metallic ferromagnetic materials are promising for spintronics applications. A wide range of 2D nanomaterial like graphene, h-BN, transition metal dichalcogenides, etc. are non-magnetic or weakly magnetic. Using first principles calculations, the existence of two- dimensional vanadium nitride (VN) with non flat atomically thin structure is predicted. We find that VN has a spin-polarized metallic nature therefore no magnetic substrates or doping with atoms would be necessary to induce spin injection to bear spin currents. The electronic and optical properties of vanadium nitride monolayer structure are investigated computationally using the WIEN2K code, which is based on the density functional theory. We utilized the first principle full potential augmented plan-waves local orbital (Fp-APW+lo) to find the best answer of the Kohen-sham equation. In order to reach the best results we use different exchange-correlation approximates , the Hubbard correction (GGA+U) with The parameter U* = U – J equal to 3 eV, the generalized gradient approximation (GGA) presented by Perdew-Burke-Ernzerhof plus modified Becke-Johnson term and GGA-PBE. The values of optimized input parameters are RMTKmax=7, lmax=10 and the Fourier expansion of electron charge density Gmax=14Ry1/2. 13 ×13 ×1 k-meshes have been selected the whole of first Brillouin zone for the electronic/optical properties calculations. Also 15˚A vacuum space in the non-periodic directions (z direction) has been used to avoid interactions between VN monolayers. The VN may be considered as a promising fundamental 2D material for a variety of potential applications of critical importance.