The Effects of Anions on the Structural and Nonlinear Optical Properties in Mixed LiGa x In 1– x C 2 (C = S, Se, Te) Compounds

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.