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Issue 91, 2019
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Partial substitution induced centrosymmetric to noncentrosymmetric structure transformation and promising second-order nonlinear optical properties of (K0.38Ba0.81)Ga2Se4

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Abstract

Partial substitution of Ba by K in the Ba sites of BaGa2Se4 creates a new selenide (K0.38Ba0.81)Ga2Se4 (1), which is crystallized in the noncentrosymmetric space group I4cm, different from the centric structures of all the ternary MI–MIII2–Q4 (MII = divalent Sr, Ba, Pb, Sn, Eu; MIII = trivalent Ga, In; Q = S and Se) chalcogenides. Its 1D structure features {[GaSe2]} chains, and K/Ba occupying the interchain cavities as the counter cations. Its powder sample demonstrates a second-harmonic generation intensity which is around 0.9 times that of AgGaS2 at 2.1 μm, and a laser-induced damage threshold which is 13.4 times that of AgGaS2. DFT calculations on its electronic structure and optical properties were also performed.

Graphical abstract: Partial substitution induced centrosymmetric to noncentrosymmetric structure transformation and promising second-order nonlinear optical properties of (K0.38Ba0.81)Ga2Se4

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The article was received on 11 Sep 2019, accepted on 18 Oct 2019 and first published on 18 Oct 2019


Article type: Communication
DOI: 10.1039/C9CC07112A
Chem. Commun., 2019,55, 13701-13704

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    Partial substitution induced centrosymmetric to noncentrosymmetric structure transformation and promising second-order nonlinear optical properties of (K0.38Ba0.81)Ga2Se4

    Y. Li, Y. Chi, Z. Sun, H. Xue, N. Suen and S. Guo, Chem. Commun., 2019, 55, 13701
    DOI: 10.1039/C9CC07112A

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