New metal chalcogenides Ba4CuGa5Q12 (Q = S, Se) displaying strong infrared nonlinear optical response

Shu Ming Kuo, Yu Ming Chang, In Chung, Joon Ik Jang, Bo Hsian Her, Siao Han Yang, John B. Ketterson, Mercouri G. Kanatzidis, Kuei Fang Hsu

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106 Citations (Scopus)


A series of new metal chalcogenides Ba4CuGa5Q 12 (Q = S, S0.75Se0.25, Se) were synthesized using KBr flux at 750 C. The three compounds are isostructural and adopt the noncentrosymmetric space group P4Ì...21c. Crystal data are as follows: Ba4CuGa5S12, 1, a = 13.040(1) Å, c = 6.304(1) Å, and Z = 2; Ba4CuGa5S 9.00(1)Se2.92(1), 2, a = 13.1585(2) Å, c = 6.3520(2) Å, and Z = 2; Ba4CuGa5Se12, 3, a = 13.598(1) Å, c = 6.527(1) Å, and Z = 2. The three-dimensional framework in 1 is constructed by infinite columns ∞1[CuGa 4S10]7- that surround the discrete GaS 4 tetrahedra situated on a 4Ì... axis. The discrete GaS 4 tetrahedra on the stacking (112) planes and canted oriented edge-sharing CuS4 tetrahedra within the columns may account for the occurrence of strong second-harmonic generation (SHG) responses. Compounds 1-3 are transparent in the mid-infrared range and have the absorption edges at 2.82, 2.05, and 1.45 eV, respectively. The new nonlinear optical (NLO) materials are type-I nonphase matching at 693 nm and display strong SHG intensities that are ∼2.7, ∼2.6, and ∼1.1 times that of AgGaSe2 at 808 nm. Raman spectroscopic characterization of the compounds is reported.

Original languageEnglish
Pages (from-to)2427-2433
Number of pages7
JournalChemistry of Materials
Issue number12
Publication statusPublished - 2013 Jun 25

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering
  • Materials Chemistry


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