Tuning of the Electronic and Magnetic Properties of GaN Monolayers via Doping with Lanthanide Atoms and by Applying Biaxial Strain

The electronic and magnetic properties of lanthanide-doped GaN monolayers (Ln = La, Pr, Nd, Pm, Eu, and Gd) have been systematically investigated using density functional theory within the GGA-PBE approximation. Our results demonstrate that all Ln dopants except La introduce spin polarization and half-semiconductor behavior into the GaN monolayer. The observed magnetism primarily arises from unpaired 4f electrons, yielding magnetic moments of 2.0, 3.0, 4.0, 6.0, and 7.0 μ_B for Pr, Nd, Pm, Eu, and Gd, respectively. While La-, Pr-, and Gd-doped systems retain the indirect band gap characteristic of pristine GaN, an indirect-to-direct band gap transition occurs under biaxial tensile strains exceeding 2%. In contrast, Nd, Pm, and Eu doping directly induce a direct band gap without applied strain. Notably, under 6% tensile strain, the Pm- and Eu-GaN systems exhibit half-metallic and metallic properties, respectively. These tunable electronic and magnetic properties suggest that Ln doping offers a promising strategy for designing functional two-dimensional GaN-based electronic and spintronic devices.