Exceptional Second Harmonic Generation in Ultraviolet Nonlinear Optical Oxyfluoroniobate Crystals via Structural Fingerprint Optimization of Polar Chains.

ABSTRACT: Partial fluorination of oxides has positioned oxyfluorides as a promising class of nonlinear optical (NLO) materials owing to their balanced optical properties. However, effectively arranging optical chromophores to achieve strong optical nonlinearity remains challenging. In this study, we explore the structural chemistry of ¹[NbOF₄]_∞ chain-based oxyfluoroniobates and establish a molecular geometric framework to quantify key structural fingerprint factors, namely, the ∠(O─Nb─O') bond angle, χ[F,Nb,Nb',F'] torsion angle, chain alignment, and distortion of [NbO₂F₄] nodes. Theoretical calculations confirm that these factors critically influence second harmonic generation (SHG) activity. By integrating π-conjugated biuret (C₂H

SUBMITTER: Jin C 

PROVIDER: S-EPMC12402833 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature