Prediction of a multifunctional Mo4SiC monolayer material with intrinsic superconductivity, a giant negative Poisson's ratio, and promising hydrogen evolution reaction performance

Abstract

Using a global structural prediction algorithm, we successfully designed a unique sandwich-like two-dimensional Mo₄SiC material, consisting of two outer wrinkled Mo–Si layers and an inner planar central Mo–C layer. The predicted 2D Mo₄SiC exhibits inherent superconductivity with a critical temperature (T_c) reaching 11.6 K. This T_c value is higher than that in the Mo₂C monolayer. The superconductivity is found to mainly come from the low-frequency vibrations of the Mo atoms. Furthermore, Mo₄SiC possesses a giant negative Poisson's ratio (NPR) of about −0.6, which ranks among the highest NPR values reported for two-dimensional materials. This unique mechanical property is found to result from its particular puckered hinge in the Si–Mo layers. Importantly, Mo₄SiC can retain its NPR properties over a wide strain range, up to 20% strain. In addition, Mo₄SiC exhibits a near-optimal hydrogen adsorption free energy ΔG_H*, a key descriptor for promising hydrogen evolution reaction (HER) catalysis. This performance demonstrates that Mo₄SiC may be a potential non-noble metal catalyst for catalytic applications. Our results highlight Mo₄SiC as a multifunctional 2D material with significant potential for broad applications once successfully synthesised.