High-Pressure Phase Transition of Metastable Wurtzite-Like CuInSe2 Nanocrystals Article Swipe
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acs.chemmater.5c00152
· OA: W4408685250
Ternary I-III-VI<sub>2</sub> semiconductors, such as CuInSe<sub>2</sub>, exhibit diverse polymorphs with unique structural characteristics and optoelectronic properties. This study investigates the pressure-induced phase transitions of metastable wurtzite-like CuInSe<sub>2</sub> 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 (<i>Pmc</i>2<sub>1</sub>) to cation-disordered NaCl-like (<i>Fm</i>3̅<i>m</i>) 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<sub>2</sub> semiconductor nanocrystals, with implications for tailoring functional materials under extreme conditions.
