Structural phase transition and bandgap control through mechanical deformation in layered semiconductors 1T-ZrX2 (X = S, Se)

Applying elastic deformation can tune a material physical properties locally and reversibly. Spatially modulated lattice deformation can create a bandgap gradient, favouring photo-generated charge separation and collection in optoelectronic devices. These advantages are hindered by the maximum elastic strain that a material can withstand before breaking. Nanomaterials derived by exfoliating transition metal dichalcogenides TMDs are an ideal playground for elastic deformation, as they can sustain large elastic strains, up to a few percent. However, exfoliable TMDs with highly strain-tunable properties have proven challenging for researchers to identify. We investigated 1T-ZrS2 and 1T-ZrSe2, exfoliable semiconductors with large bandgaps. Under compressive deformation, both TMDs dramatically change their physical properties. 1T-ZrSe2 undergoes a reversible transformation into an exotic three-dimensional lattice, with a semiconductor-to-metal transition. In ZrS2, the irreversible transformation between two different layered structures is accompanied by a sudden 14 % bandgap reduction. These results establish that Zr-based TMDs are an optimal strain-tunable platform for spatially textured bandgaps, with a strong potential for novel optoelectronic devices and light harvesting.

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