title: Non-centrosymmetric Selenides AZn4In5Se12(A=Rb, Cs): Synthesis, Characterization and Nonlinear Optical Properties.
abstract: Two new non-centrosymmetric polar quaternary selenides, namely, RbZn4In5Se12and CsZn4In5Se12, have been synthesized and structurally characterized. They exhibit a 3D diamond-like framework (DLF) consisting of corner-shared MSe4(M=Zn/In) tetrahedra, in which the A+ions are located. Both compounds are thermally stable up to 1300 K and exhibit large transmittance in the infrared region (0.65-25 μm) with measured optical band gaps of 2.06 eV for RbZn4In5Se12and 2.11 eV for CsZn4In5Se12. Inspiringly, they exhibit a good balance between strong second harmonic generation (SHG) efficiency (3.9 and 3.5×AgGaS2) and high laser-induced damage thresholds (13.0×AgGaS2). Theoretical calculations based on density functional theory (DFT) methods confirm that such strong SHG responses originate from the 3D DLF structure.
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, People's Republic of China.
authors.forename: Hua
authors.initials: H
authors.lastname: Lin
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, People's Republic of China.|University of Chinese Academy of Sciences, Beijing, 100039, People's Republic of China.
authors.forename: Yu-Jun
authors.initials: YJ
authors.lastname: Zheng
authors.affiliation: Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing, 100875, People's Republic of China.
authors.forename: Xiao-Ning
authors.initials: XN
authors.lastname: Hu
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, People's Republic of China.
authors.forename: Hong
authors.initials: H
authors.lastname: Chen
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, People's Republic of China.|University of Chinese Academy of Sciences, Beijing, 100039, People's Republic of China.
authors.forename: Ju-Song
authors.initials: JS
authors.lastname: Yu
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, People's Republic of China.
authors.forename: Li-Ming
authors.initials: LM
authors.lastname: Wu
keywords: diamond-like structures; non-centrosymmetric; nonlinear optics; second harmonic generation efficiency; selenides