Artikel
BaZn2(HPO3)3: A New Barium Zincophosphite with Short Ultraviolet Cutoff Edge
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BaZn2(HPO3)3 possesses a novel 3D anion framework, short ultraviolet cutoff edge, large bandgap, and good thermal stability.
A new barium zincophosphite BaZn2(HPO3)3 is obtained via a simple hydrothermal reaction. BaZn2(HPO3)3 crystallizes in the P1¯$\bar{1}$ space group and exhibits a novel 3D crystal structure. It possesses a short ultraviolet cutoff edge of 205 nm, corresponding to a large experimental bandgap of 5.55 eV. BaZn2(HPO3)3 also has good thermal stability. This present work provides a comprehensive characterization of its crystal structure and optical properties. Additionally, first-principles calculations are employed to analyze the structure–activity relationship of BaZn2(HPO3)3.
