K<sub>3</sub>C<sub>6</sub>N<sub>7</sub>O<sub>3</sub>·2H<sub>2</sub>O: A Multifunctional Nonlinear Optical Cyamelurate Crystal with Colossal π-Conjugated Orbitals
Xinyuan Zhang, Xiaoguang Du, Jinhui Wang, Fangyan Wang, Fei Liang, Zhanggui Hu, Zheshuai Lin, Yicheng Wu
Abstract
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 K3C6N7O3·2H2O (I) by a facile solution method, containing a colossal planar π-conjugated (C6N7O3)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 (C6N7O3)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.