Computational design of new DUV NLO fluorooxoborates with BO 3  : BO 3 F = 2 : 1 via an anionic framework dimensionality-fixed strategy

Key Points

• The research aims to design new DUV NLO fluorooxoborates with specific structural configurations.
• Computational design of fluorooxoborates using specific BO3 and BO3F ratios.
• Exploration of anionic framework strategies to fix dimensionality.
• CaB3O5F features a 1D chain with a second-order harmonic generation coefficient of 1.12 V pm−1.
• CaB6O9F2 forms a 2D layer with a refractive index change of 0.101.