Maximizing the second-harmonic generation response <i>via</i> coordination-induced localization of nonbonding electrons.

ABSTRACT: To enhance laser frequency conversion efficiency, the development of nonlinear optical (NLO) crystals with strong second-harmonic generation (SHG) responses remains a central challenge. However, for chalcogenides, atomic-level crystal design has seldom yielded materials with SHG responses exceeding 3 × AgGaS₂. Previous studies suggest that modulation of nonbonding electrons can enhance both linear and NLO properties, yet strategies to localize nonbonding electrons for maximizing SHG remain underexplored. Here, we demonstrate that reducing the coordination number increases the spatial localization of nonbonding electrons, thereby boosting SHG performance. Guided by this principle, we synthesized KBiP₂S₆ (P2₁, no. 4), exhibiting the highest

SUBMITTER: Zhang JX 

PROVIDER: S-EPMC12641426 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature