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Ba<sub>2</sub>[MoO<sub>3</sub>(OH)(IO<sub>3</sub>)<sub>2</sub>]IO<sub>3</sub>: A Promising SHG Material Featuring a Λ‑Shaped Functional Motif Achieved by Universal Mono-Site Substitution
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下载链接：
https://figshare.com/articles/dataset/Ba_sub_2_sub_MoO_sub_3_sub_OH_IO_sub_3_sub_sub_2_sub_IO_sub_3_sub_A_Promising_SHG_Material_Featuring_a_Shaped_Functional_Motif_Achieved_by_Universal_Mono-Site_Substitution/12709746
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资源简介：
The
first polar alkaline-earth metal molybdenum iodate, Ba2[MoO3(OH)(IO3)2]IO3,
with a Λ-shaped [MoO3(OH)(IO3)2]3– functional motif, was rationally designed.
A zero-dimensional (0D) [MoO3(OH)(IO3)2]3– unit is derived from 0D [MoO2(OH)(IO3)3]2– polyanion through anionic
mono-site substitution. Ba2[MoO3(OH)(IO3)2]IO3 possesses a strong phase-matchable
second-harmonic-generation (SHG) response of approximately 8 times
that of benchmark KH2PO4 (KDP), a broad transparent
spectral region from near-ultraviolet to mid-infrared (0.29–10.6
μm), a large band gap of 3.78 eV, and a high laser-induced damage
threshold (LDT) of 92.3 MW cm–2. The results suggest
that Ba2[MoO3(OH)(IO3)2]IO3 can be potentially applied in the mid-infrared nonlinear
optical field. Theoretical calculations demonstrate that the large
SHG response of the title compound originates mainly from the Λ-shaped
[MoO3(OH)(IO3)2]3– functional unit. From multisite substitution to mono-site substitution,
this work provides a more generic route to synthesize SHG materials.
创建时间：
2020-07-24
