Tunable band gap and transition between antiferromagnetism and ferromagnetism by surface adsorption in single-layer FePS3

The electronic and magnetic characteristics of two-dimensional materials have been the focus of attention in order to a wider range of spintronic applications. By using first-principles calculations, H atomic adsorption converts single-layer FePS3 from semiconductor to half-metal while Li makes it to metal. We also find that the magnetic ground state of intrinsic FePS3 can be converted from antiferromagnetic to ferromagnetic by adsorbing H atoms, while alkali-metal atoms have no effect on it. Furthermore, the magnetic ground state is found sensitive to the numbers of H adatom on the surface of FePS3 and demonstrates a vibration behavior. The present findings regarding a surface-adsorption-tuned bandgap and magnetism controlled by the adsorption concentration in a two-dimensional van der Waals magnets could lead to potential applications in next-generation magnetic memory storage, sensors and spintronic.