A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

Abstract Monolayer MnCX 3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered applying uniaxial or biaxial strain. By tuning strength of external strain, bandgap ordering change result in a phase transition from to semiconducting phase. Furthermore, vibrational thermodynamic stability two-dimensional structure has verified calculating phonon dispersion molecular dynamics. study paves guidance for potential applications these two mono-layers future spintronics straintronics devices.