First-principles study on structural stabilities, mechanical properties, and biaxial strain-induced superconductivity in Janus MoWC monolayer

Abstract

The unique attributes of hydrophilicity, expansive surface groups, remarkable flexibility, and superior conductivity converge in MXene, a pioneering 2D material. Owing to MXene's exceptional properties, diverse strategies have been explored to enhance its characteristics. Janus MXene and stress–strain response considerations represent the primary avenues of interest today. In this study, we investigated the Janus MXene structure under biaxial stress using first-principles calculations. The most stable configuration of Janus MoWC MXene identified in our analysis exhibits an atomic arrangement known as the hexagonal (2H) phase. Subsequently, we examined the mechanical and electronic properties of 2H-MoWC when subjected to biaxial strain. Our findings indicate that the 2H phase of Janus MoWC MXene demonstrates superior strength compared to the tetragonal (1T) phase. Analysis of the ELF of the 2H-MoWC structure unveiled that the robust C–C bond within the material is the underlying factor enabling the 2H phase to withstand a maximum of 9% tensile strain. Furthermore, we demonstrate that 2H-MoWC is a superconductor with the superconducting temperature (T_c) of 1.6 K, and the superconductivity of 2H phase can be enhanced by biaxial strain with the T_c reaching 7 K. This study offers comprehensive insights into the properties of Janus MoWC monolayer under biaxial stress, positioning it as a promising candidate for 2D straintronic applications.