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Research Highlight

Defects Cause Layer-Dependent Metal-Insulator Transitions in PtSe2

Topic:

High-accuracy diffusion Monte Carlo (DMC) calculations revealed that competition between facile stacking faults and Se vacancies drives layer-dependent metal-insulator transitions (MIT) in PtSe2.

New insight resolves discrepancies between prior theory and transport measurements and suggests a general mechanism to control MITs in this class of 2D materials.

DOI: 10.1038/s41699-025-00544-6