From MAX to MXene: Unveiling Robust Magnetism and Half-Metallicity in Cr2ZnC and Its Half-Metallic 2D Cr2C Through Ab-Initio Investigation

A first-principles investigation was conducted to characterize the novel Cr₂ZnC MAX phase and its exfoliated MXene nanosheet, Cr₂C. The study critically examines the effect of electron correlations on the bulk phase, revealing that the PBE+U framework, unlike standard PBE, yields a dramatically enhanced magnetic moment of 12.80 μ_B (vs. 1.88 μ_B), confirming the necessity of this approach for Cr-based carbides. The phase stability is confirmed through rigorous analysis of its thermodynamic, dynamic, and mechanical properties. For the derived 2D Cr₂C, results confirm a robust half-metallic state with a total magnetic moment of 8.00 μ_B, characterized by a metallic spin-majority channel and a semiconducting spin-minority channel with a 2.41 eV direct gap, leading to near-ideal spin polarization. These combined features establish Cr₂C as a highly promising candidate for next-generation spintronic applications and 2D magnetic devices requiring room-temperature stability.