Alkali metal partial substitution-induced improved second-harmonic generation and enhanced laser-induced damage threshold for Ag-based sulfides,Inorganic Chemistry Frontiers

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Alkali metal partial substitution-induced improved second-harmonic generation and enhanced laser-induced damage threshold for Ag-based sulfides
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2022-06-01 , DOI: 10.1039/d2qi00795a
Wenfeng Zhou ₁ , Ming Geng ₁ , Mei Yan ₁ , Nian-Tzu Suen ₁ , Wenlong Liu ₁ , Sheng-Ping Guo ₁

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Nonlinear optical (NLO) materials in the middle infrared (IR) region play an important role in IR laser output. However, their applications are restricted by the imbalance between the large second-harmonic generation (SHG) responses and high laser-induced damage thresholds (LIDTs) for the most successful commercial ones. Aiming at this issue, two new pentanary chalcogenides, LiAgIn₂GeS₆ (1) and NaAgIn₂GeS₆ (2), are derived from the parent Ag₂In₂GeS₆ (0) via Li or Na partial substitution of the Ag element. Their structures can be described as the InS₄ and GeS₄ tetrahedra built [(In₂GeS₆)²⁻]_n chains, which are further linked by S(1) and S(2) atoms to form three-dimensional polyanionic frameworks, providing cavities occupied by the cations. 0–2 exhibit phase-matchable SHG effects of 0.5/0.8/1.2 × AgGaS₂ and high LIDTs of 2.0/4.3/2.7 × AgGaS₂, respectively. Both SHG efficiencies and LIDTs enhanced concurrently after the introduction of the alkali metal Li or Na into the structures of 0, realizing a perfect balance between these two most important NLO properties. The DFT calculation results suggest that the Li or Na partial substitution of Ag is beneficial for enlarging the band gaps and LIDTs. The dipole moment analysis reveals the reasons for the improvement in NLO responses. The chemical partial cation substitution strategy in this study indicates an effective route in the search for new promising NLO materials.

中文翻译：

碱金属部分取代诱导银基硫化物的二次谐波产生和激光诱导损伤阈值增强

中红外 (IR) 区域的非线性光学 (NLO) 材料在红外激光输出中起着重要作用。然而，对于最成功的商业应用来说，它们的应用受到大二次谐波产生 (SHG) 响应和高激光诱导损伤阈值 (LIDT) 之间不平衡的限制。针对这一问题，LiAgIn ₂ GeS ₆ ( 1 ) 和 NaAgIn ₂ GeS ₆ ( 2 ) 是从母体 Ag ₂ In ₂ GeS ₆ ( 0 )中通过Li 或 Na 部分取代 Ag 元素衍生而来的。 . 它们的结构可以描述为 InS₄和GeS₄四面体构建了[(In₂ GeS₆ )^2- ]_n链，它们通过S(1)和S(2)原子进一步连接形成三维聚阴离子骨架，提供被阳离子占据的空腔。0-2分别表现出 0.5/0.8/1.2 × AgGaS 2 的相位匹配 SHG 效应_{和 2.0/4.3/2.7 × AgGaS 2}_的高 LIDT。将碱金属 Li 或 Na 引入0的结构后，SHG 效率和 LIDTs 同时增强，实现这两个最重要的 NLO 属性之间的完美平衡。DFT计算结果表明Ag的Li或Na部分取代有利于扩大带隙和LIDT。偶极矩分析揭示了 NLO 响应改善的原因。本研究中的化学部分阳离子取代策略表明了寻找新的有前途的 NLO 材料的有效途径。

更新日期：2022-06-01

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