Compressive strain induced dynamical stability of monolayer 1T-MX2 (M = Mo, W; X = S, Se)

The lattice dynamical properties of 1T–MX2 (M = Mo, W; X = S, Se) under different strains were studied by using density functional perturbation theory method. Our results show that all MX2 with 1T phase in our calculations are dynamical instable under zero strain or tensile strain as obvious imaginary frequencies (soft modes) exist. When 3% biaxial compressive strains are applied, the imaginary frequencies remain except that the absolute values of maximum imaginary frequency decrease. With the increase of compressive strain to be 6%, 1T–MoS2, 1T–MoSe2, 1T–WS2 become stable, whereas 1T–WSe2 has small imaginary frequencies. When biaxial compressive strain reaches 9%, all 1T–MX2 are dynamical stable without imaginary frequencies in the phonon dispersion curves. Energy band structures show that all 1T–MX2 are metallic, regardless of zero strain or compressive strain. Therefore, compressive strain could be a practical approach to enhance the stability of 1T–MX2 while maintaining the metallic property.