CsPbCO3F: A Strong Second-Harmonic Generation Material Derived from Enhancement via p鈭捪€ Interaction
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- 作者：Guohong Zou ; Ling Huang ; Ning Ye ; Chensheng Lin ; Wendan Cheng ; Hui Huang
- 刊名：Journal of the American Chemical Society
- 出版年：2013
- 出版时间：December 11, 2013
- 年：2013
- 卷：135
- 期：49
- 页码：18560-18566
- 全文大小：457K
- 年卷期：v.135,no.49(December 11, 2013)
- ISSN：1520-5126
文摘
The combination of Pb2+ cations with lone-pair electrons and F鈥?/sup> anions with the largest electronegativity into the carbonate generates a new nonlinear optical material, CsPbCO3F, with the largest powder second-harmonic generation (SHG) response among carbonates of about 13.4 times that of KDP (KH2PO4), and transparency over the near-UV to middle-IR region. The optical characterization of the compound indicates that it is phase matchable. Its crystal structure exhibits the stacking of [CsF]鈭?/sub> and [Pb(CO3)]鈭?/sub> layers, and the coplanar alignment of [CO3] triangles which are oriented in the same direction. Yet the Pb2+ cation has an inert or nonstereoactive lone-pair, as indicated by its more spherical shape. Theoretical calculations confirm that the extremely large SHG efficiency indeed originates from enhancement via p鈭捪€ interaction between Pb2+ and [CO3]2鈥?/sup> within the [Pb(CO3)] layers.