From Ba<sub>3</sub>Nb<sub>2</sub>O<sub>2</sub>F<sub>12</sub>(H<sub>2</sub>O)<sub>2</sub> to Ba<sub>0.5</sub>NbO<sub>2</sub>F<sub>2</sub>(H<sub>2</sub>O): Achieving Balanced Nonlinear Optical Performance by O/F Ratio Regulation
Mei Yan, Ru‐Ling Tang, Wenlong Liu, Sheng‐Ping Guo
Abstract
Metal oxyhalides have attracted extensive attention as fascinating nonlinear optical (NLO) materials. Here, two barium niobium oxyfluorides, Ba3Nb2O2F12(H2O)2 (1) and Ba0.5NbO2F2(H2O) (2), have been obtained by regulating the O/F ratio in Nb–O–F units (NbOF6 pyramids to NbO4F2 octahedra). The overall NLO effect is improved from 1 to 2 with larger second-harmonic generation (SHG) intensities (0.9 to 1.7 × KH2PO4 (KDP)) and maintainable large band gaps (>3.0 eV) by regulating the O/F ratio in Nb–O–F units (1:6 to 4:2).
Topics & Concepts
ChemistryNatural bond orbitalNiobiumOctahedronBariumCrystallographyNonlinear opticalSecond-harmonic generationMetalTransition metalCrystal structureInorganic chemistryPhysicsOpticsNonlinear systemDensity functional theoryComputational chemistryLaserOrganic chemistryCatalysisQuantum mechanicsBiochemistryCrystal Structures and PropertiesInorganic Fluorides and Related CompoundsHigh-pressure geophysics and materials