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

TL;DR

This study explores the magnetic and electronic properties of Cr2ZnC and its 2D form Cr2C, showing potential for spintronic applications.

Contribution

The paper introduces a novel MAX phase and its MXene derivative with robust magnetism and half-metallicity.

Findings

Cr2ZnC exhibits a significantly enhanced magnetic moment of 12.80 μB when using the PBE+U framework.

2D Cr2C shows a half-metallic state with a 2.41 eV direct gap and 8.00 μB magnetic moment.

The material is stable and suitable for spintronic and 2D magnetic devices at room temperature.

Abstract

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 μB (vs. 1.88 μB), 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 μB, 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.

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