Electronic, magnetic, catalytic, and electrochemical properties of two-dimensional Janus transition metal chalcogenides

Two dimensional (2D) nanomaterials have received increasing interest because of their unique properties for versatile applications. In this work, we present a first-principles study on a new family of 2D nanostructures, Janus transition metal chalcogenide MSX (M = Ti or V; and X = C, N, Si, or P) monolayers, for their multifunctional applications. In this work, we show that the Janus MSXs possess diverse electronic and magnetic properties, and can be semiconducting or metallic, and nonmagnetic or magnetic, depending on their composition. We find that a TiSC monolayer with a 1H phase (TiSC-1H) is suitable as a cathode for Li ion batteries and anode materials for Na and Mg ion batteries due to its high open circuit voltage (OCV) (2.121 eV) for Li, and low OCVs upon Na (0.676 eV) and Mg (1.044 eV) intercalation, respectively. Importantly, TiSC-1H shows fast charge/discharge rates, good cycling stability, and high storage density as electrode materials for rechargeable batteries because of low ion diffusion barriers, small volume expansion and high specific capacity. We further show that TiSP-1H has the best performance in the hydrogen evolution reaction due to both its catalytic activities on the surfaces and relatively low overpotentials upon hydrogenation. Our study demonstrates that the 2D Janus MSXs may find multifunctional applications in nanodevices, spintronics, catalysis, and electrochemical energy storage.