Magnetism in V doped monolayer ZrS₂

Magnetism in 2D materials have attracted much research attention recently. In this work, we present density functional theory based electronic structure calculations of V doped monolayer ZrS₂. Vanadium dopant introduces isolated in-gap intermediate states, facilitating the formation of local magnetic moment. These in-gap impurity states also suggest that magnetism may be controlled/tuned by electric gating or optical means. On the other hand, unlike 3d magnetism which is typically shorted ranged, the substantial long tails of 4d electrons also facilitate long range magnetic coupling. Dopant-concentration-dependent local magnetic moment formation and magnetic coupling are investigated. Effects of defect charge states on the magnetic properties are also investigated.