Pb2TiOF(SeO3)2Cl 和 Pb2NbO2(SeO3)2Cl：结构的微小变化导致了很大的二次谐波增强。
Pb2TiOF(SeO3)2Cl and Pb2NbO2(SeO3)2Cl: small changes in structure induced a very large SHG enhancement.
机构信息
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences Fujian, Fuzhou, 350002, P. R. China.
出版信息
Chem Commun (Camb). 2013 Nov 4;49(85):9965-7. doi: 10.1039/c3cc45747h.
The replacement of NbO6 octahedra in Pb2NbO2(SeO3)2Cl by the TiO5F octahedra in Pb2TiOF(SeO3)2Cl induced a very large SHG enhancement from 2.3 × to 9.6 × KDP (KH2PO4), and both materials are type-I phase matchable. Theoretical calculations based on DFT methods indicate that the inclusion of F(-) anions in the d(0)-TM octahedral coordination unit has a great impact on the band structure and the SHG enhancement of the material.
Pb2NbO2(SeO3)2Cl 中的 NbO6 八面体被 Pb2TiOF(SeO3)2Cl 中的 TiO5F 八面体取代，导致 SHG 增强非常显著，从 2.3×增强至 9.6×KDP（KH2PO4），且两种材料均为Ⅰ型相位匹配。基于 DFT 方法的理论计算表明，F(-)阴离子在 d(0)-TM 八面体配位单元中的存在对材料的能带结构和 SHG 增强有重大影响。
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