Magnetizing phosphorene via transition-metal doping: Unveiling unconventional compensated magnetism

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Abstract
This study explores the magnetic and electronic properties of 3d transition metal doped phosphorene monolayers using first principles calculations, with a focus on their potential two dimensional (2D) spintronics applications. We identify Ti, V, Cr, Mn and Fe doping induces magnetism in otherwise non-magnetic phosphorene with respective magnetic moment of 1μB, 2μB, 3μB, 4μB and 3μB per dopant. The induced magnetic moment is attributed to the intra-atomic charge transfer (from 4s to 3d) and subsequent spin-dependent electronic redistribution at the dopant site. Among the doped systems, Cr and Mn doped phosphorene exhibit ferromagnetic ground states with critical temperatures of 217.8 K and 733.5 K, respectively. On the other hand, Ti, V and Fe doping favor antiferromagnetic ordering with relatively lower critical temperatures, 147.1 K, 58.7 K and 52.2 K, respectively. While Ti and V doping retains semiconducting character with a band gap of 0.31 eV and 0.17 eV, respectively, the Cr, Mn and Fe doped systems are found to be metallic in nature. Notably, the Fe and V doped phosphorene monolayers exhibit unconventional compensated magnetism that combines the privilege of both ferromagnetism (spin-split band structure) and antiferromagnetism (zero net magnetization). While the former doped system is identified as a quasi-altermagnetic material, the latter one is predicted to be a Luttinger compensated magnetic semiconductor. Since they can facilitate an effective spin transport without any unwanted ferromagnetic coupling, therefore, the Fe and V doped phosphorene monolayers are the preferred superior materials for applications in next-generation 2D spintronics.
Funding Information
  • Science & Technology Department, Government of Odisha, Bhubaneswar, India (3183/ST, dated July 07, 2023)
  • Science & Technology Department, Government of Odisha, Bhubaneswar, India (4923/ST, dated October 23, 2024)
  • Science & Technology Department, Government of Odisha, Bhubaneswar, India (5403/ST, dated October 14, 2025)

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