Controlling the Nonlinear Optical Behavior and Structural Transformation with A‐Site Cation in α‐AZnPO4 (A = Li, K)

• DOI: 10.1002/smll.202206991
• Publication Date: 2023-02-11T09:58:03Z
• Authors: Xianmen He; Lu Qi; Wenyao Zhang; Ruixin Zhang; Xiaoyu Dong; Junhong Ma; Maierhaba Abudour...; Qun Jing; Zhaohui Chen
• Keywords: Substitution (logic); Crystal (programming language); Structural Stability

Regulating the crystal structure by A-site cation substitution is one of effective methods to explore high-performance nonlinear optical (NLO) materials. Herein, two non-centrosymmetric (NCS) compounds, α-MZnPO4 (M = Li, K) with short UV absorption edges 221 and 225 nm, are obtained performing method. It noteworthy that α-LiZnPO4 (α-LZPO) achieves >10 times second harmonic generation (SHG) response (2.3 × KDP) enhancement compared α-KZnPO4 (α-KZPO) (0.2 KDP), which only case among phosphates different cations. By structural comparison, it found cations play important roles for anion rearrangements, further features compounds designing suppositional models as well other theoretical calculations analyzed. The study confirms feasibility design promising NLO materials strengthen SHG stability in orthophosphate system.