Eur. Phys. J. Plus (2026) 141: 499
https://doi.org/10.1140/epjp/s13360-026-07741-2

Regular Article

Site-selective transition metal doping and antiferromagnetic order in ${\text{HfS}}_2$ monolayer; a first-principles study

¹ School of Physics, Central South University, 410083, Changsha, Hunan, China
² Institute of Mathematics, Statistics and Physics, Federal University of Rio Grande, Rio Grande, Brazil
³ Department of Physics, Riphah International University, Lahore, Pakistan
⁴ Institute of Physics, UFRGS, 91509-900, Porto Alegre, Rio Grande do Sul, Brazil

^a This email address is being protected from spambots. You need JavaScript enabled to view it.

Received: 2 February 2026
Accepted: 22 April 2026
Published online: 5 May 2026

Abstract

We investigate the structural, electronic, and magnetic properties of HfS$_2^{}$ monolayers doped with transition metals (Cr, Fe, Mn, Co) using first-principles calculations. Pure HfS$_2^{}$ is non-magnetic and an indirect-bandgap semiconductor. Substitutional TM doping, especially at S-sites, induces magnetism, tunes the bandgap, and enhances the magnetic ordering temperature, making HfS$_2^{}$ suitable for spintronic applications. Doping creates structural changes and introduces new electronic states, resulting in local magnetic moments for single dopants. All doped structures are confirmed to be structurally and thermally stable, as evidenced by negative formation energies and ab initio molecular dynamics simulations. Our calculations reveal significant dopant magnetic moments induced by doping, with values of approximately 1.07 ${\mathrm{\mu }}_{\text{B}}$, 1.92 ${\mathrm{\mu }}_{\text{B}}$, 1.76 ${\mathrm{\mu }}_{\text{B}}$, 2.88 ${\mathrm{\mu }}_{\text{B}}$, and 1.45 ${\mathrm{\mu }}_{\text{B}}$ for Cr$_{\mathrm{Hf}-\mathrm{site}}^{}$, Cr$_{\mathrm{S}-\mathrm{site}}^{}$, Mn$_{\mathrm{S}-\mathrm{site}}^{}$, Fe$_{\mathrm{S}-\mathrm{site}}^{}$, and Co$_{\mathrm{S}-\mathrm{site}}^{}$, respectively. Significant magnetic moments appear, especially for Cr, Mn, Fe, and Co at S-sites, and S-site doping is more stable than Hf-site doping. Band structure analysis shows a shift from semiconducting to half-metallic (Cr at Hf-site) or metallic (Cr at S-site) character. Extending our study to higher dopant concentration and varying the dopant separation distances, we considered two configurations. Both 2Cr-doped configurations are antiferromagnetic, with S-site doping showing stronger coupling. Two-dopant configurations at S-sites demonstrate Néel temperatures ($T_{\text{N}}^{\text{corr}}$) of 274 K (near S-sites) and 352 K (far S-sites), indicating possible long-range magnetic ordering above room temperature. Site-specific TM doping, particularly at S-sites, is a promising method to induce robust magnetism in HfS$_2^{}$ monolayers for room-temperature spintronics.