Electronic and Magnetic Properties of a Two-Dimensional Transition Metal Phosphorous Chalcogenide TMPS4

Discovering families of isomorphic two-dimensional (2D) materials with diverse properties enables a wide range of applications in nanodevices. On the basis of first-principles calculations, we report a class of 2D transition metal phosphorous chalcogenides (TMPS4, TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) with functional electronic and magnetic properties. Our results show that this class of 2D materials covers almost all behaviors of spintronics, including both ferromagnets and antiferromagnets, and that they behave as either a semiconductor, metal, or half metal. By taking CrPS4 and ScPS4 as examples, we demonstrate that CrPS4 is a ferromagnetic semiconductor with a Curie temperature of similar to 50 K and ScPS4 is a nonmagnetic semiconductor with highly anisotropic mobility, which is as high as 8.58 x 10(3) cm(2) V-1 s(-1). Moreover, TMPS4 monolayers show excellent structural stability from ab initio molecular dynamic simulation.