Two-dimensional M2X2 family with emerging semiconducting, semimetallic, and magnetic properties

Abstract

The exploration for novel two-dimensional (2D) materials with diverse electronic characteristics has attracted growing interest in recent years. Using density functional theory (DFT) calculations, we have predicted a new family of 2D transition-metal (TM) based compounds under the nomenclature M_2X_2 (where M represents TMs, and X denotes chalcogen elements like S, Se, and Te). Our investigation delves into the examination of the formation energies, dynamical/thermal stabilities, mechanical properties, electronic structures, and magnetic properties of various systems within this family. Through our computational analyses, we have discovered a total of 35 thermodynamically and dynamically stable M_2X_2 monolayer materials that exhibit remarkable diversity in terms of their electronic and magnetic properties. Our findings will pave the way for the experimental realization of various M_2X_2 structures in the near future. In particular, among the predicted compounds, M_2X_2(M=Zn, Cd; X=S, Se, Te) are a direct band-gap semiconductor with band gaps between 0.9 to 2.6 eV (1.3 to 3.7 eV) by DFT+PBE (hybrid functional HSE) calculations. M_2X_2(M=Ti, Zr, Hf, Tc, Re) are zero-gap semiconductor (semimetals) in standard DFT+PBE calculation. Inclusion of spin-orbit coupling leads to a gap opening of 0.1 eV. Notably, our analysis has also unveiled the magnetic nature of certain materials, such as Mn_2X_2(X=S, Se), Fe_2X_2(X=Se, Te), and Ti_2Te_2. The prediction of semiconducting (magnetic) M_2X_2 materials not only offers valuable insights into the underlying electronic properties (magnetism) of 2D systems but also positions these materials as promising candidates for the development of advanced electronic (spintronic) devices.