Nonpolar Na_(10)Cd(NO_(3))_(4)(SO_(3)S)_(4) Exhibits a Large Second-Harmonic Generation  

作　　者：Youchao Liu Youquan Liu Zheshuai Lin Yanqiang Li Qingran Ding Xin Chen Lina Li Sangen Zhao Maochun Hong Junhua Luo 

机构地区：[1]State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou,Fujian 350002 [2]Technical Institute of Physics and Chemistry,Chinese Academy of Sciences,Beijing 100190 [3]University of the Chinese Academy of Sciences,Beijing 100049 [4]Fujian Science&Technology Innovation Laboratory for Optoelectronic Information of China,Fuzhou,Fujian 350108

出　　处：《CCS Chemistry》2022年第2期526-531,共6页中国化学会会刊（英文）

基　　金：supported by the National Natural Science Foundation of China(nos.21833010,61975207,21921001,21971238,51872297,and 51890864);the Key Research Program of Frontier Sciences of the Chinese Academy of Sciences(no.ZDBS-LY-SLH024);the Strategic Priority Research Program of the Chinese Academy of Sciences(nos.XDB20010200 and XDB20000000);Fujian Institute of Innovation(no.FJCXY18010201)in Chinese Academy of Sciences,the National Key Research and Development Program of China(no.2019YFA0210400);Key Laboratory of Functional Crystals and Laser Tech-nology,TIPC,CAS(no.FCLT 202003);as well as Key Laboratory of New Processing Technology for Nonferrous Metal&Materials,Ministry of Education/Guangxi Key Laboratory of Optical and Electronic Materials and Devices(no.20KF-11).

摘　　要：Conventional wisdom says that nonpolar structures do not favorably produce strong second-harmonic generation(SHG)responses since the polarization in their microscopic functional groups are counteracted.Herein,we report the first nonlinear optical thiosulfate,Na_(10)Cd(NO_(3))_(4)(SO_(3)S)_(4),which crystallizes in a nonpolar space group of P−4.However,this thiosulfate exhibits a strong SHG response of about 4.2 times that of the benchmark KH2PO4,which is larger than those of polar sulfates.According to first-principles calculations and a flexible dipole model,the SHG enhancement is mainly ascribed to the larger flexibility of the S=S bond in the SO_(3)S tetrahedra in comparison with the S–O bond in the SO4 tetrahedra.These findings indicate that constructing flexible bonds is an effective strategy to design highperformance nonlinear optical materials regardless of polarity.

关 键 词：nonlinear optical material secondharmonic generation crystal structure structure-property relationships THIOSULFATE 

分 类 号：O17[理学—数学]