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
Department of Chemistry, Washington State University, Pullman, Washington 99164, United States.
School of Mechanical and Materials Science, Washington State University, Pullman, Washington 99164, United States.
Chem Mater. 2025 Mar 21;37(7):2611-2618. doi: 10.1021/acs.chemmater.5c00152. eCollection 2025 Apr 8.
Ternary I-III-VI semiconductors, such as CuInSe, exhibit diverse polymorphs with unique structural characteristics and optoelectronic properties. This study investigates the pressure-induced phase transitions of metastable wurtzite-like CuInSe 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 (2) to cation-disordered NaCl-like (3̅) 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 semiconductor nanocrystals, with implications for tailoring functional materials under extreme conditions.
三元 I-III-VI 族半导体，如 CuInSe，呈现出具有独特结构特征和光电特性的多种多晶型物。本研究调查了亚稳纤锌矿型 CuInSe 纳米晶体的压力诱导相变。通过结合同步加速器 X 射线衍射、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 时从阳离子有序的纤锌矿型（2）到阳离子无序的氯化钠型（3̅）结构的转变。阳离子无序的氯化钠型相在减压后仍然存在。体模量计算突出了与块状材料行为的尺寸依赖性偏差。这些发现加深了我们对胶体 I-III-VI 族半导体纳米晶体中相稳定性的理解，对在极端条件下定制功能材料具有启示意义。
