High-Pressure Phase Transition of Metastable Wurtzite-Like CuInSe2 Nanocrystals
Shinhyo Bang1, Juejing Liu2, Bipeng Wang3
1Department of Chemistry, Washington State University, Pullman, Washington 99164, United States.
Abstract:
Ternary I-III-VI2 semiconductors, such as CuInSe2, exhibit diverse polymorphs with unique structural characteristics and optoelectronic properties. This study investigates the pressure-induced phase transitions of metastable wurtzite-like CuInSe2 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 (Pmc21) to cation-disordered NaCl-like (Fm3̅m) 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-VI2 semiconductor nanocrystals, with implications for tailoring functional materials under extreme conditions.
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