Versatile Titanium Silicide Monolayers with Prominent Ferromagnetic, Catalytic, and Superconducting Properties: Theoretical Prediction

Abstract

On the basis of global structure search and density functional theory calculations, we predict a new class of two-dimensional (2D) materials, titanium silicide (Ti₂Si, TiSi₂, and TiSi₄) monolayers. They are proved to be energetically, dynamically, and thermally stable and own excellent mechanical properties. Among them, Ti₂Si is a ferromagnetic metal with a magnetic moment of 1.37 μ_B/cell, while TiSi₂ is an ideal catalyst for the hydrogen evolution reaction with a nearly zero free energy of hydrogen adsorption. More importantly, electron-phonon coupling calculations suggest that TiSi₄ is a robust 2D phonon-mediated superconductor with a transition temperature of 5.8 K, and the transition temperature can be enhanced up to 11.7 K under a suitable external strain. The versatility makes titanium silicide monolayers promising candidates for spintronic materials, hydrogen evolution catalysts, and 2D superconductors.