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We systematically investigate the electronic structure and magneticproperties of two dimensional (2D) MPX$_3$ (M= V, Cr, Mn, Fe, Co, Ni, Cu, Zn,and X = S, Se, Te) transition metal chacogenophosphates to examine theirpotential role as single-layer van der Waals materials that exhibit magneticorder. Our {\em ab initio} calculations predict that most of these single-layermaterials are antiferromagnetic semiconductors. The band gaps of theantiferromagnetic states decrease as the atomic number of the chalcogen atomincreases (from S to Se, Te), leading in some cases to half-metallicferromagnetic states or to non-magnetic metallic states. We find that the phasetransition from antiferromagnetic semiconductor to ferromagnetic half-metal canbe controlled by gating or by strain engineering. The sensitive interdependencewe find between magnetic, structural, and electronic properties establishes thepotential of this 2D materials class for applications in spintronics.

Electronic and magnetic properties of single-layer MPX$_3$ metal phosphorous trichalcogenides