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

Highlights: • 2D h-CrC emerges as planer structure, while t-CrC comes out as a buckled structure. • AIMD simulation and phonon spectra show excellent thermal and dynamical stabilities. • D h-CrC exhibits half-metallicity whereas t-CrC possesses metallic nature. • Both of the monolayers possess hard ferromagnetism along with high Curie temperature. • Electronic transport calculation reveals 100% SFE of 2D h-CrC and 98.5% SFE of t-CrC. 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.