Authors
Rodrigo Ponce-Pérez, Felipe F Castillón-Barraza, Do Minh Hoat, Jonathan Guerrero-Sánchez
Published in
Physical chemistry chemical physics : PCCP. Jul 27, 2026. Epub Jul 27, 2026.
Abstract
Janus MXenes have gained increasing visibility because they combine the structural and charge-density asymmetry of Janus with the broad versatility of the MXene family, allowing for great tunability of properties in a single monolayer. In this work, we report a first-principles investigation of CrMnX and CrMnXTz Janus MXenes with different functional groups, including nitrides and carbides. The relative stability of the 1T and 2H phases shows that the first structure is energetically preferred for both CrMnC and CrMnN, by 0.45 eV and 0.32 eV per formula unit, respectively. These structures are dynamically and thermally stable up to room temperature. The magnetic ground state of the pristine 1T-CrMnC and 1T-CrMnN monolayers is ferrimagnetic, which arises from the interaction between Cr and Mn atoms at different sublattices. Functionalized CrMnC and CrMnN systems become semiconducting ferromagnets, while S- and Se-based functionalization preserves the metallicity and stabilizes antiferromagnetic or ferrimagnetic phases. CrMnCCl2 and CrMnCF2 reach Curie temperatures of 1348 K and 1107 K, respectively. Also, the CrMnCO2 and CrMnNO2 MXenes favor perpendicular magnetic anisotropy, making those materials particularly interesting for constructing perpendicular magnetic tunnel junctions. Our results demonstrate that surface functionalization provides efficient control over magnetism, Curie temperature, and magnetic anisotropy in CrMn-based Janus MXenes.
PMID:
42504611
Bibliographic data and abstract were imported from PubMed on 27 Jul 2026.
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