Effects of P2O7 clusters arrangement on second harmonic generation responses of pyrophosphates
Effects of P2O7 clusters arrangement on second harmonic generation responses of pyrophosphates
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P2O7团簇排列对焦磷酸盐二次谐波产生响应的影响
DOI：
10.1016/j.jallcom.2020.153922
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发表时间：
2020-06
影响因子：
6.2
通讯作者：
Zhaohui Chen
中科院分区：
文献类型：
--
作者：
Ping Wei;Wenqiang Chen;Qun Jing;Ming-Hsien Lee;Zhaohui Chen
具有丰富的结构多样性和新颖的理化性质的磷酸盐可以被视为光学功能材料不可或缺的来源。因此，人们进行了大量的研究来寻找合适的非线性光学（NLO）材料并揭示磷酸盐体系的晶体结构、性质和功能之间的关系。在此，获得并表征了两种焦磷酸盐，即Na4P2O7和β-Ca2P2O7。结果表明，两种标题化合物可以实现深紫外 (UV) 截止边 (<190 nm) 和可观察到的二次谐波产生 (SHG) 效应（0.2 × 和 0.5 × KH2PO4(KDP)）的共存。此外，可以得出结论，具有较大半径或较高M/P2O7比率的碱金属和碱土金属对焦磷酸盐的SHG效应具有积极作用。理论分析表明，它们的非线性光学效应主要来源于费米能级附近的O-2p和P-2p轨道。此外，还讨论了它们的热性能、红外光谱和元素分析。
Phosphates with rich structural diversities and novel physicochemical properties can be regarded as the indispensible sources of optical functional materials. Therefore, the extensive research has been performed to search the suitable nonlinear optical (NLO) materials and unveil the relationship among the crystal structures, properties and functions of phosphates system. Herein, two pyrophosphates, namely, Na4P2O7andβ-Ca2P2O7have been obtained and characterized. Results show that the two title compounds can achieve the coexistence of deep-ultraviolet (UV) cutoff edges (<190 nm) and observable second harmonic generation (SHG) effects (0.2 × and 0.5 × KH2PO4(KDP)). Besides, the positive roles of alkaline and alkaline earth metals with larger radii or higher ratios of M/P2O7on SHG effects of pyrophosphates can be concluded. Theoretical analysis reveals that their NLO effects mainly originate from O-2p and P-2p orbitals near to the Fermi level. In addition, their thermal properties, infrared spectra and elemental analysis were also discussed.
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