Thermal and Dimensional Stability of Photocatalytic Material ZnPS3 Under Extreme Environmental Conditions

Abstract

Zinc phosphorus trisulfide (ZnPS 3 ), a promising material for photocatalysisand energy storage, is shown in this study to exhibit remarkable stabilityunder extreme conditions. Its optical and structural properties are exploredunder high pressure and cryogenic temperatures using photoluminescence(PL) spectroscopy, Raman scattering, and density functional theory (DFT). Theexperimental results identify a pressure-induced phase transition starting at6.75 GPa and stabilizing by 12.5 GPa, after which ZnPS 3 demonstrates robuststability across a broad pressure range up to 24.5 GPa. DFT calculationssupport these observations and further predict a semiconductor-to-semimetaltransition at 100 GPa, while PL measurements reveal defect-assisted emissionthat quench under pressure due to enhanced non-radiative recombination. Atcryogenic temperatures, PL quenching intensifies as non-radiative processesdominate, driven by a rising Grüneisen parameter and reduced phononpopulation. Cryogenic X-ray diffraction (XRD) also reveals a high meanthermal expansion coefficient (TEC) of (4.369 ± 0.393) × 10−5 K−1 , amongthe highest reported for 2D materials. This unique combination of tunableelectronic properties under low pressure and high thermal sensitivity makesZnPS3 a strong candidate for sensing applications in extreme environments.