K 3 C 6 N 7 O 3 ·2H 2 O: A Multifunctional Nonlinear Optical Cyamelurate Crystal with Colossal π-Conjugated Orbitals.
Xinyuan ZhangXiaoguang DuJinhui WangFangyan WangLiang FeiZhanggui HuZhe-Shuai LinYicheng WuPublished in: ACS applied materials & interfaces (2022)
The delocalized π-conjugated units are considered as an advantageous gene for improving the optical nonlinearity of acentric crystals. For the first time, we synthesized a new acentric SHG-active metal cyamelurate crystal K 3 C 6 N 7 O 3 ·2H 2 O ( I ) by a facile solution method, containing a colossal planar π-conjugated (C 6 N 7 O 3 ) 3- unit. It displays a strong second-order harmonic generation (SHG) of 4 × KDP and a giant anisotropic birefringence of 0.446 at 1064 nm. The theoretical calculations reveal that such substantial improvement is contributed from the strong molecular susceptibility of (C 6 N 7 O 3 ) 3- units and their near-perfect coplanar arrangement. Moreover, I exhibits a broadband ultraviolet photoluminescence at 366 nm, suggesting its multifunctional capacity and great potential for compact highly integrated optoelectronic devices.
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