Tuning of Magnetism and Band Gap in 2D-Chromia via Strain Engineering

Abstract

The area of intrinsic two-dimensional (2D) materials is spreading widely day by day due to their easily availability and interesting applications. As a newly exfoliated 2D material from bulk Cr₂O₃ mineral, 2D-Chromia is most far ultrathin magnetic indirect band gap semiconductor with low Curie Temperature (T_C). For the present work, we have carried out the detailed structural analysis of 2D-Chromia by prefacing strain via means of density functional theory (DFT).  2D-Chromia in pristine form comes out to ferromagnetic with considerable total spin magnetic moment of 12 μ_B per unit cell and large band gap (0.72/3.71 eV in majority/minority spin channel). But the presence of low T_C and large band gap limits its applications. Thus, in present work, we have checked the dependence of magnetic state and band gap on tensile and compressive strains. Our results indicate that band gap depends strongly on both the strains but magnetic ground state remains unaffected strain on applying. These findings summarize that the resulting 2D-Chromia under study has broad application prospective in spintronics, transistors, and memory-based devices.