Abstract
Using first-principles calculations based on density functional theory, we study the magnetic and electronic properties of hole-doped two-dimensional InSe. Our simulations reveal that although 2D InSe is intrinsically nonmagnetic, a stable ferromagnetic phase appears for a wide range of hole densities. Interestingly, hole doping induces not only spontaneous magnetization but also half-metallicity, and hole-doped InSe, presenting one conducting and one insulating spin channel, could be highly promising for next generation spintronic nanodevices. The possibility of inducing hole doping and a subsequent ferromagnetic order by intrinsic and extrinsic defects was also investigated. We found that In vacancy creates spin-polarized states close to the valence band and leads to a p-type behavior. Similar to In vacancies, group-V atoms replacing Se atoms lead to a p-type behavior, potentially stabilizing a ferromagnetic order in 2D InSe.
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