Crystal and electronic structures, and photoluminescence and photocatalytic properties of α-EuZrS3

Abstract

A new phase of EuZrS₃ (α phase) was obtained via a high-temperature solid-state reaction. It crystallizes in the orthorhombic space group Pnma with a = 8.465(3), b = 3.808(1), c = 13.823(4) Å and V = 445.5(2) ų, belonging to the NH₄CdCl₃ structure type. Its crystal structure features a 3-D network constructed by EuS₈ bicapped trigonal prisms (bctps) and Zr⁴⁺ ions that occupy the octahedral cavities. Ultraviolet-visible-near infrared band gap analysis shows an energy gap of 1.09 eV, which is verified by electronic band structure calculations. A typical photoluminescence phenomenon of Eu²⁺ can be observed at 575 nm. The photocatalytic behavior of rod-like α-EuZrS₃ crystals was investigated by decomposing methylene blue under visible light and simulated sunlight irradiation.