Carbon exhibits both a layered ground-state structure that produces two-dimensional (2D) nanosheets and a nonlayered diamond structure created under high pressure conditions. Motivated by this metastability relationship, we revisit the ground state structure of metal dichalcogenides that are known to have a nonlayered pyrite-type structure. Ultrathin films of pyrite-type ${\mathrm{ZnSe}}_2$ spontaneously transform into a layered phase. This phase is identified as a ground state, and the monolayer exhibits strong elastic anisotropy and a semiconducting bandgap larger than that of the pyrite phase by a factor of two. We demonstrate that a two-valued but directional potential energy surface exists along a Bain-like distortion path, hiding the layered ground state. This work implies that many 2D materials are hidden in nonlayered materials and connects 2D materials science with surface and high-pressure science.

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• Structural properties
• 2-dimensional systems
• Carbon-based materials
• Layered crystals
• Semiconductors
• Ultrathin films
• First-principles calculations
• Materials modeling