Potential Deep Ultraviolet Phosphate With Y-Based: 1[(PO3)4]∞ Chains AYP4O12(A = K, NH4) and the First [P3O10] Anionic Framework KLiYP3O10

Abstract

Deep ultraviolet (DUV)optical materials represent a critical frontier in advanced optical material science. In this study, two new Y-based phosphates, KYP₄O₁₂ and NH₄YP₄O₁₂, were successfully synthesised via high-temperature solution reactions and conventional solid-state reactions, featuring one-dimensional (1D) ¹[(PO₃)₄]_∞ chain structures. Surprisingly, KLiYP₃O₁₀ represents the first Y-based phosphate exhibiting a zero-dimensional [P₃O₁₀] polymer. The experimental cutoff edges of all three compounds are less than 200 nm, and the calculated bandgaps for HSEO6 were all >6.2 eV, demonstrating for the first time the potential of Y-based phosphates containing ¹[(PO₃)₄]_∞ chains as optical materials for DUV short wavelengths. First-principles calculations indicate that the PO framework and [YO₈] polyhedron are the primary contributors to the enhanced bandgap. We also conclude that the polymerisation degree of the Y-based phosphate anion framework is closely correlated with the P/O ratio. This work offers a reference framework and insights for subsequent exploration of DUV materials based on Y-Based phosphates with one-dimensional anionic groups.