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    The Effects of Anions on the Structural and Nonlinear Optical Properties in Mixed LiGaxIn1–xC2 (C = S, Se, Te) Compounds
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    Crystal Growth & Design

    Cite this: Cryst. Growth Des. 2026, 26, 7, 2879–2890
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    https://doi.org/10.1021/acs.cgd.5c01551
    Published March 12, 2026
    Copyright © 2026 American Chemical Society

    Abstract

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    In this work, the research focuses on three mixed cationic compounds LiGa0.54In0.46S2, LiGa0.5In0.5Se2 and LiGa0.55In0.45Te2, in which a near-equimolar Ga/In ratio optimally balances the advantage of the broad band gap of Ga-containing compounds with the high optical nonlinearity of their In-containing analogues. The effect of anions (S/Se/Te) on crystal structures and properties (dependence of the band gap, nonlinear optical coefficient, and thermal conductivity of the lattice) is considered in detail. This comparative analysis demonstrates how chalcogen substitution systematically alters the structural characteristics in this system of materials, with each heavier chalcogen making increasingly significant changes to the architecture of the compound. The observed trends provide valuable information for designing materials with targeted structural properties through controlled chalcogen substitution.

    Copyright © 2026 American Chemical Society

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    Crystal Growth & Design

    Cite this: Cryst. Growth Des. 2026, 26, 7, 2879–2890
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.cgd.5c01551
    Published March 12, 2026
    Copyright © 2026 American Chemical Society

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