title: CsPbCO3F: a strong second-harmonic generation material derived from enhancement via p-π interaction.
abstract: The combination of Pb(2+) cations with lone-pair electrons and F(-) 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]∞ and [Pb(CO3)]∞ layers, and the coplanar alignment of [CO3] triangles which are oriented in the same direction. Yet the Pb(2+) 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-π interaction between Pb(2+) and [CO3](2-) within the [Pb(CO3)] layers.
authors.affiliation: Key Laboratory of Optoelectronic Materials Chemistry and Physics, Chinese Academy of Sciences, Fujian Institute of Research on the Structure of Matter , Fuzhou, Fujian 350002, P. R. China.
authors.forename: Guohong
authors.initials: G
authors.lastname: Zou
authors.forename: Ling
authors.initials: L
authors.lastname: Huang
authors.forename: Ning
authors.initials: N
authors.lastname: Ye
authors.forename: Chensheng
authors.initials: C
authors.lastname: Lin
authors.forename: Wendan
authors.initials: W
authors.lastname: Cheng
authors.forename: Hui
authors.initials: H
authors.lastname: Huang