Abstract
The strong mutual coupling of and even the opposite change in the key parameters, such as the band gap (Eg) and second-order harmonic generation (SHG), leads to the extreme scarcity in high-performance IR nonlinear optical (NLO) chalcogenides. Herein, we report 8 new sulfides, Na2Ba[(AgxNa1-x)2Sn2S7] (1, x = 0; 1 series, x = 0.1-0.6; Na2Ba[(Li0.58Na0.42)2Sn2S7], 1-0.6Li); Na2Sr[Cu2Sn2S7] (2); and Na2Ba[Cu2Sn2S7] (3). We use the structural tolerance factor ( [[EQUATION]] ) to connect the chemical composition, crystal structure, and NLO properties. Guided by these correlations, a better balance between Eg and SHG is realized in 1, which exhibits a large Eg of 3.42 eV and excellent NLO properties (SHG: 1.5 × AGS; laser-induced damage threshold: 12 × AGS), representing the best performance among the known Hg- or As-free sulfides to date.
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