Prediction of novel SiX2(X = S, Se) monolayer semiconductors by density functional theory

To predict new materials with special physical properties is an effective tool to propose new potential applications. Here, by means of density functional theory, we predict two new group VI-IV 2D materials, namely P3m1-SiX2 (X = S, Se) monolayers with hexa-coordinated atomic configuration. Our computations confirmed that the new SiS2, and SiSe2 monolayers are energetically, kinetically, and thermally stable indicating their great promise for experimental realization. Investigations on their electronic properties show that SiX2 (X = S, Se) monolayers exhibit semiconducting nature with strain tunable moderate. As 2D semiconductors with high stabilities these 2D materials are suitable for practical applications.