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.
Highlights
INTRODUCTIONDue to some promising and widespread industrial applications, AB2-type (A=Mo, W; B=S, Se, Te) transition-metal dichalcogenides (TMDs) have attracted considerable interest in their optical, structural and electrical transport properties
Due to some promising and widespread industrial applications, AB2-type (A=Mo, W; B=S, Se, Te) transition-metal dichalcogenides (TMDs) have attracted considerable interest in their optical, structural and electrical transport properties. Most of these binary dichalcogenides belong to semiconductor with the characteristic layered structure, which is usually composed of the stacking of chalcogen-metal-chalcogen sandwiched trilayers by the interlayer van der Waals forces along the c-axis orientation
We consider that the pressure-induced metallization for MoTe2 is possibly related to the gradual closure of bandgap under high pressure rather than the structural phase transition
Summary
Due to some promising and widespread industrial applications, AB2-type (A=Mo, W; B=S, Se, Te) transition-metal dichalcogenides (TMDs) have attracted considerable interest in their optical, structural and electrical transport properties. In the case of employing high pressure on these materials, their corresponding physical properties can be greatly changed, such as structural phase transition, amorphization and metallization.. In the case of employing high pressure on these materials, their corresponding physical properties can be greatly changed, such as structural phase transition, amorphization and metallization.4–10 These displayed unique high-pressure behaviors for transition-metal dichalcogenides have vital significance to develop some innovative optoelectronic devices. MoTe2 with the highly similar layered structure, there is still lack of relative investigation on the effect of the pressure environment on its high-pressure properties till now. MoTe2 with the highly similar layered structure, there is still lack of relative investigation on the effect of the pressure environment on its high-pressure properties till In this present studies, we revealed that MoTe2 exhibited diverse metallization phenomenon under non-hydrostatic and hydrostatic environments. A reasonable explanation for these observed discrepancies under different pressure environments was provided, and the metallization mechanism was detailedly clarified
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