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NaMoO3(IO3)(H2O): water molecule introduction induces strong second harmonic generation response, widened band gap and large anisotropy
Dalton Transactions ( IF 3.5 ) Pub Date : 2023-12-06 , DOI: 10.1039/d3dt03304j
Yi Shui 1 , Zhengli Liang 2 , Zhenhua Li 1 , Jiahao Wan 1 , Lehui Liu 3 , Xingxing Jiang 2 , Zheshuai Lin 2 , Hongming Liu 1
Dalton Transactions ( IF 3.5 ) Pub Date : 2023-12-06 , DOI: 10.1039/d3dt03304j
Yi Shui 1 , Zhengli Liang 2 , Zhenhua Li 1 , Jiahao Wan 1 , Lehui Liu 3 , Xingxing Jiang 2 , Zheshuai Lin 2 , Hongming Liu 1
Affiliation
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Exploring feasible tactics to induce the formation of non-centrosymmetric (NCS) structures, especially from centrosymmetric (CS) structures, is essential for the development of nonlinear optical crystals with more potential. An NCS alkali metal-containing molybdenum iodate hydrate, namely, NaMoO3(IO3)(H2O), was designed based on the CS matrix NaMoO3(IO3) via introducing a water molecule into the structure. The introduction of one crystalline water molecule results in the rearrangement of Λ-shaped cis-[MoO4(IO3)2] units, and the proper array of the cis-[MoO4(IO3)2] units in NaMoO3(IO3)(H2O) results in its strong SHG response of 4.6 × KH2PO4. In addition, NaMoO3(IO3)(H2O) exhibits a wider optical bandgap of 3.44 eV and a larger birefringence of 0.231 than its matrix. Furthermore, the framework of NaMoO3(IO3)(H2O) is highly similar to that of α-KMoO3(IO3), with water molecules assisting Na+ cations in occupying the position of K+. However, due to the extra hydrogen bond of water molecules, the [MoO3(IO3)]∞ layers in NaMoO3(IO3)(H2O) retain a parallel-stacking arrangement, different from the antiparallel arrangement of layers in α-KMoO3(IO3) with a centric structure. This study confirms the feasibility of applying a water molecule to adjust the orientation of basic building block units to assemble an NCS structure based on CS crystals.
中文翻译：
NaMoO3(IO3)(H2O)：水分子的引入引起强烈的二次谐波产生响应、加宽的带隙和大的各向异性
探索可行的策略来诱导非中心对称（NCS）结构，特别是中心对称（CS）结构的形成，对于开发更具潜力的非线性光学晶体至关重要。基于CS基体NaMoO 3 (IO 3 )，通过在结构中引入水分子，设计了一种NCS含碱金属碘酸钼水合物，即NaMoO 3 (IO 3 )(H 2 O)。引入一个结晶水分子导致Λ形顺式-[MoO 4 (IO 3 ) 2 ]单元重排，并在NaMoO 3 ( IO 3 )(H 2 O) 导致其强烈的SHG响应4.6 × KH 2 PO 4 。此外，NaMoO 3 (IO 3 )(H 2 O)比其基质表现出更宽的光学带隙(3.44 eV)和更大的双折射率(0.231)。 此外，NaMoO 3 (IO 3 )(H 2 O)的骨架与α-KMoO 3 (IO 3 )高度相似，水分子协助Na +阳离子占据K +的位置。然而，由于水分子中存在额外的氢键，NaMoO 3 (IO 3 )(H 2 O)中的[MoO 3 (IO 3 )] ∞层保持平行堆叠排列，这与NaMoO 3 (IO 3 )(H 2 O)中的层的反平行排列不同。具有中心结构的α-KMoO 3 (IO 3 )。这项研究证实了应用水分子调整基本构件单元的方向来组装基于CS晶体的NCS结构的可行性。
更新日期：2023-12-06
中文翻译：
NaMoO3(IO3)(H2O)：水分子的引入引起强烈的二次谐波产生响应、加宽的带隙和大的各向异性
探索可行的策略来诱导非中心对称（NCS）结构，特别是中心对称（CS）结构的形成，对于开发更具潜力的非线性光学晶体至关重要。基于CS基体NaMoO 3 (IO 3 )，通过在结构中引入水分子，设计了一种NCS含碱金属碘酸钼水合物，即NaMoO 3 (IO 3 )(H 2 O)。引入一个结晶水分子导致Λ形顺式-[MoO 4 (IO 3 ) 2 ]单元重排，并在NaMoO 3 ( IO 3 )(H 2 O) 导致其强烈的SHG响应4.6 × KH 2 PO 4 。此外，NaMoO 3 (IO 3 )(H 2 O)比其基质表现出更宽的光学带隙(3.44 eV)和更大的双折射率(0.231)。 此外，NaMoO 3 (IO 3 )(H 2 O)的骨架与α-KMoO 3 (IO 3 )高度相似，水分子协助Na +阳离子占据K +的位置。然而，由于水分子中存在额外的氢键，NaMoO 3 (IO 3 )(H 2 O)中的[MoO 3 (IO 3 )] ∞层保持平行堆叠排列，这与NaMoO 3 (IO 3 )(H 2 O)中的层的反平行排列不同。具有中心结构的α-KMoO 3 (IO 3 )。这项研究证实了应用水分子调整基本构件单元的方向来组装基于CS晶体的NCS结构的可行性。
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