https://doi.org/10.1140/epjp/s13360-025-05975-0
Regular Article
Defect induces room temperature ferromagnetism and half-metallicity in Zr2CO2 MXene: Ab-initio calculations
1
Institute of Physics, UFRGS, 91509-900, Porto Alegre, Rio Grande do Sul, Brazil
2
Department of Physics, Riphah International University, 54000, Lahore, Punjab, Pakistan
3
Center for Scientific Research and Entrepreneurship, Northern Border University, 73213, Arar, Saudi Arabia
4
Department of Chemistry, College of Science, Taif University, P.O. Box 11099, 21944, Taif, Saudi Arabia
5
Department of Physics, Quaid-i-Azam University, 45320, Islamabad, Pakistan
a
altaf.urrahman@riphah.edu.pk
Received:
1
August
2024
Accepted:
2
January
2025
Published online:
15
January
2025
Recently, substitutional doping in two-dimensional (2D) materials is demonstrated via chemical vapor deposition (CVD), opening a new strategy for designing and constructing novel ferromagnetic materials. Substitutional doping of Cr doping at possible dopant sites in Zr2CO2 monolayer is systematically studied using ab-initio calculations. It is found that Cr prefers Zr-site with suitable bond length and apparent charge transfer to host material, which is also supported by the lowest negative formation energy. In all studied cases, Cr atoms form strong bond to the Zr2CO2 crystal, a possible signature magnetization in non-magnetic Zr2CO2 monolayer. Ferromagnetic (FM) and anti-ferromagnetic (AFM) coupling calculations disclose that Cr doped at the Zr-site has a FM ground state. Moreover, using the mean-field theory (MFT) and Quantum Monte-Carlo (QMC) simulations, the transition temperature is calculated to be 184.76 K and 411 K, respectively. Our findings predict possible room temperature ferromagnetism in Cr-doped 2D MXene materials for possible spintronics device applications.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
