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IF 7.2 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Chemistry of Materials Pub Date : 2025-03-21 DOI:10.1021/acs.chemmater.5c00152

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

引用次数: 0

摘要

三元 I-III-VI2 半导体（如 CuInSe2）呈现出多种多晶体，具有独特的结构特征和光电特性。本研究探讨了压力诱导的可蜕变钨锆石样 CuInSe2 纳米晶体的相变。结合使用同步辐射 X 射线衍射、配对分布函数分析和密度泛函理论计算，我们揭示了在 7.7 GPa 压力下，从阳离子有序的类乌兹石（Pmc21）向阳离子无序的类 NaCl（Fm3̅m）结构的转变。阳离子有序的类 NaCl 相在减压后仍然存在。体积模量计算突显了与体积材料行为相关的尺寸偏差。这些发现加深了我们对胶体 I-III-VI2 半导体纳米晶体相稳定性的理解，对在极端条件下定制功能材料具有重要意义。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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

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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来源期刊

Chemistry of Materials 工程技术-材料科学：综合

CiteScore

14.10

自引率

5.80%

发文量

929

审稿时长

1.5 months

期刊介绍： The journal Chemistry of Materials focuses on publishing original research at the intersection of materials science and chemistry. The studies published in the journal involve chemistry as a prominent component and explore topics such as the design, synthesis, characterization, processing, understanding, and application of functional or potentially functional materials. The journal covers various areas of interest, including inorganic and organic solid-state chemistry, nanomaterials, biomaterials, thin films and polymers, and composite/hybrid materials. The journal particularly seeks papers that highlight the creation or development of innovative materials with novel optical, electrical, magnetic, catalytic, or mechanical properties. It is essential that manuscripts on these topics have a primary focus on the chemistry of materials and represent a significant advancement compared to prior research. Before external reviews are sought, submitted manuscripts undergo a review process by a minimum of two editors to ensure their appropriateness for the journal and the presence of sufficient evidence of a significant advance that will be of broad interest to the materials chemistry community.