Exploring Monolayer GaN Doped with Transition Metals: Insights from First-Principles Studies

Spintronic devices play a pivotal role in contemporary industrial technology. This study employs first-principles calculations to scrutinize the geometric structure, binding energy, formation energy, electronic properties, and magnetic behavior of 3d transition metal (TM) atoms-doped monolayer GaN. Our investigation reveals the robustness of TM-substituted GaN systems, with magnetic states observed for Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, excluding Sc. Notably, Ti, Cr, Fe, and Co substitutions result in spin-polarized semiconductor behavior, while Mn, Ni, and Zn doping induces a half-metallic state, and V doping yields metallic characteristics. These findings underscore the magnetic potential of GaN monolayers upon dopant incorporation, indicating promising prospects for spintronic applications.