First-principles calculations to investigate electronic structure and transport properties of CrC monolayers: A new horizon for spintronic application

Abstract

Abstract Using density functional theory we have predicted new chromium carbide (CrC) monolayers with unique intrinsic ferromagnetism, high Curie temperature and high spin polarization. The 2D h-CrC emerges as graphene like planer structure, while t-CrC comes out as a buckled structure. The ab-initio molecular dynamics simulation and phonon dispersion spectra show that 2D CrC monolayers possess excellent thermal and dynamical stabilities and thus have promise for experimental synthesis. The h-CrC monolayer exhibits half-metallicity with 100% spin polarization, whereas t-CrC monolayer is 57.4% spin polarized with metallic nature. Both the monolayers possess hard ferromagnetism along with high Curie temperature (730 K and 280 K for h-CrC and t-CrC, respectively) as calculated by Quantum Monte Carlo simulations. Bias dependent spin resolved electronic transport reveals 100% spin filtering efficiency (SFE) of 2D h-CrC, whereas the t-CrC sheet achieve SFE upto 98.5%. All these properties confirm the CrC monolayers as potential candidates for spintronic devices.