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*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

103 Scopus citations


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 (US)
Pages (from-to)2427-2433
Number of pages7
JournalChemistry of Materials
Issue number12
StatePublished - Jun 25 2013


  • AgGaSe
  • SHG
  • infrared NLO
  • metal chalcogenides BaCuGaQ
  • nonphase matching

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry


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