Characterization of the pressure-induced phase transition of metallization for MoTe2 under hydrostatic and non-hydrostatic conditions

Abstract

This study reported a pressure-induced metallization for molybdenum tellurium under different pressure environments up to ∼25.9 GPa through a series of experiments and first-principles theoretical calculations. This metallization was closely related to the gradual closure of bandgap rather than the structural phase transition. Under the non-hydrostatic environment, the metallization point was ∼12.5 GPa and irreversible, while it occurred at a higher pressure of ∼14.9 GPa and was reversible under the hydrostatic environment. We ascribed these discrepancies to the strong deviatoric stress, which reinforced the Te-Te interactions and caused the permanent plastic deformation of the interlayer spacing.