An Effective Strategy for Designing Nonlinear Optical Crystals by Combining the Structure‐Directing Property of Oxyfluorides with Chemical Substitution
Ying Hou, Hongping Wu, Hongwei Yu, Zhanggui Hu, Jiyang Wang, Yicheng Wu
Abstract
Abstract Rationally designing a high‐performance nonlinear optical (NLO) crystal remains a great ongoing challenge. It involves not only the design of noncentrosymmetric structures but also property optimization. In this communication, a new strategy for effectively designing the NLO crystal has been put forward, that is, using the structure‐directing property of oxyfluoride anions to obtain a noncentrosymmetric and polar structure, and then by substitution of IO 3 − for isovalent F − anions to further enhance the SHG response. With this strategy, a new iodate fluoride, Ba 2 [MoO 3 F(IO 3 )](MoO 3 F 2 ) has been successfully designed from the Ba 2 (MoO 3 F 2 )F 2 with the cis ‐directing [MoO 4 F 2 ] 4− groups. It exhibits a large SHG response (≈8×KDP), a wide transparent region (0.30–10.92 μm), a high laser‐induced damage threshold (LDT) (88.53 MW cm −2 ), and a large birefringence (≈0.264@532 nm). These indicate Ba 2 [MoO 3 F(IO 3 )](MoO 3 F 2 ) would be a promising NLO crystal.