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

Bang, Shinhyo; Liu, Juejing; Wang, Bipeng; Perez, Carlos Mora; Liu, Ting-Ran; Crans, Kyle D.; Sun, Zhaohong; Strzelecki, Andrew; Prezhdo, Oleg V.; Shao, Yu-Tsun; Guo, Xiaofeng; Brutchey, Richard L.

doi:10.1021/acs.chemmater.5c00152

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

Journal Article · Fri Mar 21 00:00:00 EDT 2025 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.5c00152· OSTI ID:2533598

Bang, Shinhyo ^[1]; Liu, Juejing ^[1]; ^[2]; ^[2]; Liu, Ting-Ran ^[2]; Crans, Kyle D. ^[2]; ^[2]; Strzelecki, Andrew ^[1]; ^[2]; ^[2]; ^[1]; ^[2]

Washington State University, Pullman, WA (United States)
University of Southern California, Los Angeles, CA (United States)

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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Research Organization:: University of Southern California, Los Angeles, CA (United States); Washington State University, Pullman, WA (United States)

Sponsoring Organization:: National Science Foundation (NSF), Division of Materials Research; USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-06CH11357; SC0006812; SC0025423

OSTI ID:: 2533598

Alternate ID(s):: OSTI ID: 2551834
OSTI ID: 3013921

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 7 Vol. 37; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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