Synthesis, crystal structure and theoretical calculations of two rare-earth borates with DUV cut-off edges

Abstract

Two rare-earth borate crystals, YZnB₅O₁₀ and GdZnB₅O₁₀, have been synthesized through a high-temperature spontaneous crystallization method, and the crystal structures have been determined by single-crystal X-ray diffraction studies for the first time. These two compounds are new members of the REMB₅O₁₀ (RE = rare-earth ion and M = divalent metal ion) family and both of them belong to the same space group, P2₁/n. Based on the UV-Vis-NIR spectroscopic results, both compounds exhibit DUV cut-off edges (<190 nm). Moreover, to better understand the relationship between the electronic structures and optical properties, first-principles based theoretical calculations were performed.