High-Pressure Phase Transition of Metastable Wurtzite-Like CuInSe2 Nanocrystals

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High Resolution Image Download MS PowerPoint Slide Ternary I–III–VI 2 semiconductors, such as CuInSe 2, exhibit diverse polymorphs with unique structural characteristics and optoelectronic properties. This study investigates the pressure-induced phase transitions of metastable wurtzite-like CuInSe 2 nanocrystals. Using a combination of synchrotron X-ray diffraction, pair distribution function analysis, and density functional theory calculations, we reveal a transition from cation-ordered wurtzite-like ( Pmc 2 1 ) to cation-disordered NaCl-like ( Fm 3̅ m ) structures at 7.7 GPa. The cation-disordered NaCl-like phase persists upon decompression. Bulk modulus calculations highlight size-dependent deviations from bulk material behavior. These findings deepen our understanding of phase stability in colloidal I–III–VI 2 semiconductor nanocrystals, with implications for tailoring functional materials under extreme conditions.