Observation of Structural Transition and Metallization in a van der Waals Diamagnet ZnPS 3 via Pressure Manipulation

作者：Xi Zhang, Lidong Dai, Haiying Hu, Jiajun Zhu, Meiling Hong, Ziqiang Xu, Juxiang Shao, Zhongying Mi, Ming Yang, Shiwei Xie, Hongchun Luo, Gao Yu, Tao Wang, Miao Ren, Haonan Cheng · 发表于：ACS Omega · 年份：2026 · DOI：10.1021/acsomega.6c03322 · 被引用次数：2 · 研究领域：2D Materials and Applications、Iron-based superconductors research、Inorganic Chemistry and Materials

High Resolution Image Download MS PowerPoint Slide Zinc phosphorus trisulfide (ZnPS 3 ), one of the prototypical examples of diamagnetic metal phosphorus trichalcogenides (MPTs), has recently ignited extensive research into next-generation photocatalysis and energy storage. In this paper, the structural evolution and electrical transport properties of ZnPS 3 have been systematically investigated using Raman scattering spectroscopy and electrical conductivity coupled with first-principles calculations at high pressures up to 52.8 GPa under different pressure conditions. Upon application of nonhydrostatic pressure, ZnPS 3 may undergo a C 2/ m -to- P 3̅1 m structural modification at 5.5 GPa arising from the prominent contraction in interlayer distance as well as the P–Zn–P and P–S–P bond angles. Upon further pressurization to 36.8 GPa, ZnPS 3 experienced a semiconductor-to-metal transition evidenced by the high conductivity value and the positive-to-negative conversion in temperature-dependent electrical conductivity relations. Nevertheless, the comparable C 2/ m -to- P 3̅1 m structural transition pressure and an approximate 6.0 GPa pressure delay in metallization under hydrostatic conditions were due to the impact of deviatoric stress. On decompression, a reversible phase transition was demonstrated by the resumable Raman spectra and electrical conductivity magnitudes under different pressure conditions. Our research on ZnPS 3 not only offers an insightful perspective on the fu...