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KREP2S6 (RE = Sm, Gd, Tb, Dy): A Series of Polar Rare-Earth Thiophosphates with High Laser-Induced Damage Thresholds and Moderate Nonlinear-Optical Responses Synergistically Contributed by Isolated P2S6 Units and {[RE2S15]24–}∞ Layers
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2024-02-17 , DOI: 10.1021/acs.inorgchem.4c00131
Chen-Yi Zhao 1 , Wen-Dong Yao 1 , Ming-Yang Li 2 , Wenfeng Zhou 1 , Wenlong Liu 1 , Sheng-Ping Guo 1, 2
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2024-02-17 , DOI: 10.1021/acs.inorgchem.4c00131
Chen-Yi Zhao 1 , Wen-Dong Yao 1 , Ming-Yang Li 2 , Wenfeng Zhou 1 , Wenlong Liu 1 , Sheng-Ping Guo 1, 2
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As one of the potential candidates of nonlinear-optical (NLO) materials, rare-earth chalcophosphates have demonstrated promising properties. Here, KREP2S6 (RE = Sm, Gd, Tb, Dy) were synthesized using the facile RE2O3-B-S solid-state method. They crystallize with a monoclinic chiral P21 structure, and their layer structures are built by isolated ethane-like P2S6 dimers and RES8 bicapped trigonal prisms built {[RE2S15]24–}∞ layers. By comparing the structures with related ones, the change of the alkali metal or RE3+ ions can cause structural transformation. Their band gaps are tunable between 2.58 and 3.79 eV, and their powder samples exhibit good NLO properties. Theoretical calculations suggest that the NLO properties are mainly contributed by P2S6 units and {[RE2S15]24–}∞ layers synergistically, in which {[RE2S15]24–}∞ layers and P2S6 units dominate the contribution to the band gap and second-harmonic-generation response, respectively. This work enriches the application of rare-earth chalcophosphates as NLO materials.
中文翻译：
KREP2S6（RE = Sm、Gd、Tb、Dy）：一系列极性稀土硫代磷酸盐，具有高激光诱导损伤阈值和中等非线性光学响应，由隔离的 P2S6 单元和 {[RE2S15]24–}∞ 层协同贡献
作为非线性光学（NLO）材料的潜在候选者之一，稀土硫代磷酸盐已表现出良好的性能。在这里，KREP 2 S 6 (RE = Sm、Gd、Tb、Dy) 使用简便的 RE 2 O 3 -BS 固态方法合成。它们结晶时具有单斜手性P 2 1结构，其层结构是由孤立的类乙烷P 2 S 6二聚体和RES 8双帽三角棱柱构建的{[RE 2 S 15 ] 24– } ft层构成。通过与相关结构比较，碱金属或RE 3+离子的变化可以引起结构转变。它们的带隙可在 2.58 至 3.79 eV 之间调节，并且它们的粉末样品表现出良好的 NLO 性能。理论计算表明，非线性光学性质主要由P 2 S 6单元和{[RE 2 S 15 ] 24– } ft层协同贡献，其中{[RE 2 S 15 ] 24– } ft层和P 2 S 6单位分别主导对带隙和二次谐波产生响应的贡献。该工作丰富了稀土硫代磷酸盐作为NLO材料的应用。
更新日期：2024-02-17
中文翻译：
KREP2S6（RE = Sm、Gd、Tb、Dy）：一系列极性稀土硫代磷酸盐，具有高激光诱导损伤阈值和中等非线性光学响应，由隔离的 P2S6 单元和 {[RE2S15]24–}∞ 层协同贡献
作为非线性光学（NLO）材料的潜在候选者之一，稀土硫代磷酸盐已表现出良好的性能。在这里，KREP 2 S 6 (RE = Sm、Gd、Tb、Dy) 使用简便的 RE 2 O 3 -BS 固态方法合成。它们结晶时具有单斜手性P 2 1结构，其层结构是由孤立的类乙烷P 2 S 6二聚体和RES 8双帽三角棱柱构建的{[RE 2 S 15 ] 24– } ft层构成。通过与相关结构比较，碱金属或RE 3+离子的变化可以引起结构转变。它们的带隙可在 2.58 至 3.79 eV 之间调节，并且它们的粉末样品表现出良好的 NLO 性能。理论计算表明，非线性光学性质主要由P 2 S 6单元和{[RE 2 S 15 ] 24– } ft层协同贡献，其中{[RE 2 S 15 ] 24– } ft层和P 2 S 6单位分别主导对带隙和二次谐波产生响应的贡献。该工作丰富了稀土硫代磷酸盐作为NLO材料的应用。
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