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Rational Design of a Rare-Earth Oxychalcogenide Nd3[Ga3O3S3][Ge2O7] with Superior Infrared Nonlinear Optical Performance
Small ( IF 13.0 ) Pub Date : 2023-02-12 , DOI: 10.1002/smll.202300248
Mao-Yin Ran 1, 2, 3 , Sheng-Hua Zhou 1, 2, 3 , Wen-Bo Wei 1, 2, 3 , Bing-Xuan Li 1, 2 , Xin-Tao Wu 1, 2 , Hua Lin 1, 2 , Qi-Long Zhu 1, 2
Small ( IF 13.0 ) Pub Date : 2023-02-12 , DOI: 10.1002/smll.202300248
Mao-Yin Ran 1, 2, 3 , Sheng-Hua Zhou 1, 2, 3 , Wen-Bo Wei 1, 2, 3 , Bing-Xuan Li 1, 2 , Xin-Tao Wu 1, 2 , Hua Lin 1, 2 , Qi-Long Zhu 1, 2
Affiliation
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Inorganic chalcogenides have been studied as the most promising infrared (IR) nonlinear optical (NLO) candidates for the past decades. However, it is proven difficult to discover high-performance materials that combine the often-incompatible properties of large energy gap (Eg) and strong second harmonic generation (SHG) response (deff), especially for rare-earth chalcogenides. Herein, centrosymmetric Cs3[Sb3O6][Ge2O7] is selected as a maternal structure and a new noncentrosymmetric rare-earth oxychalcogenide, namely, Nd3[Ga3O3S3][Ge2O7], is successfully designed and obtained by the module substitution strategy for the first time. Especially, Nd3[Ga3O3S3][Ge2O7] is the first case of breaking the trade-off relationship between wide Eg (>3.5 eV) and large deff (>0.5 × AgGaS2) in rare-earth chalcogenide system, and thus displays an outstanding IR-NLO comprehensive performance. Detailed structure analyses and theoretical studies reveal that the NLO effect originates mainly from the cooperation of heteroanionic [GaO2S2] and [NdO2S6] asymmetric building blocks. This work not only presents an excellent rare-earth IR-NLO candidate, but also plays a crucial role in the rational structure design of other NLO materials in which both large Eg and strong deff are pursued.
中文翻译：
具有优异红外非线性光学性能的稀土氧硫族化物 Nd3[Ga3O3S3][Ge2O7] 的合理设计
在过去的几十年中，无机硫属元素化物被研究为最有前途的红外 (IR) 非线性光学 (NLO) 候选材料。然而，事实证明，很难找到兼具大能隙 ( E g ) 和强二次谐波产生 (SHG) 响应 ( d eff )通常不相容特性的高性能材料，尤其是对于稀土硫族化物。在此，选择中心对称的Cs 3 [Sb 3 O 6 ][Ge 2 O 7 ]作为母体结构和一种新的非中心对称的稀土氧硫族化物，即Nd 3 [Ga 3 O 3 S 3][Ge 2 O 7 ]是首次通过模块替换策略成功设计并获得。特别是，Nd 3 [Ga 3 O 3 S 3 ][Ge 2 O 7 ]是第一个打破宽E g (>3.5 eV) 和大deff (>0.5 × AgGaS 2 )之间的权衡关系的例子稀土硫族化物体系，表现出优异的IR-NLO综合性能。详细的结构分析和理论研究表明非线性光学效应主要来源于杂阴离子[GaO 2 S 2] 和 [NdO 2 S 6 ] 不对称结构单元。这项工作不仅提供了一个优秀的稀土 IR-NLO 候选者，而且在其他追求大 E g 和强 de eff 的 NLO 材料的合理结构设计中起着至关重要的作用。
更新日期：2023-02-12
中文翻译：
具有优异红外非线性光学性能的稀土氧硫族化物 Nd3[Ga3O3S3][Ge2O7] 的合理设计
在过去的几十年中，无机硫属元素化物被研究为最有前途的红外 (IR) 非线性光学 (NLO) 候选材料。然而，事实证明，很难找到兼具大能隙 ( E g ) 和强二次谐波产生 (SHG) 响应 ( d eff )通常不相容特性的高性能材料，尤其是对于稀土硫族化物。在此，选择中心对称的Cs 3 [Sb 3 O 6 ][Ge 2 O 7 ]作为母体结构和一种新的非中心对称的稀土氧硫族化物，即Nd 3 [Ga 3 O 3 S 3][Ge 2 O 7 ]是首次通过模块替换策略成功设计并获得。特别是，Nd 3 [Ga 3 O 3 S 3 ][Ge 2 O 7 ]是第一个打破宽E g (>3.5 eV) 和大deff (>0.5 × AgGaS 2 )之间的权衡关系的例子稀土硫族化物体系，表现出优异的IR-NLO综合性能。详细的结构分析和理论研究表明非线性光学效应主要来源于杂阴离子[GaO 2 S 2] 和 [NdO 2 S 6 ] 不对称结构单元。这项工作不仅提供了一个优秀的稀土 IR-NLO 候选者，而且在其他追求大 E g 和强 de eff 的 NLO 材料的合理结构设计中起着至关重要的作用。
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