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Computational design of new DUV NLO fluorooxoborates with [BO3] : [BO3F] = 2 : 1 via an anionic framework dimensionality-fixed strategy.

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Title: Computational design of new DUV NLO fluorooxoborates with [BO3] : [BO3F] = 2 : 1 via an anionic framework dimensionality-fixed strategy.
Authors: Qi, Yajie1,2 (AUTHOR), Zhang, Kewang1 (AUTHOR) zhangkw@ms.xjb.ac.cn, Su, Xin2 (AUTHOR) suxin_phy@sina.com, Tudi, Abudukadi1 (AUTHOR), Jin, Wenqi1 (AUTHOR) jinwq@ms.xjb.ac.cn, Xie, Congwei1 (AUTHOR)
Source: Dalton Transactions: An International Journal of Inorganic Chemistry. 5/26/2026, Vol. 55 Issue 20, p7926-7935. 10p.
Subjects: Nonlinear optical materials, Fluoborates, Second harmonic generation, Band gaps, Birefringence, Borate minerals
Abstract: Fluorooxoborates are promising candidates for deep-ultraviolet (DUV) nonlinear optical (NLO) materials, with the [BO3] : [BO3F] ratio critically regulating the band gap, birefringence, and second-harmonic generation (SHG) effects. However, DUV NLO fluorooxoborate with a [BO3] : [BO3F] ratio of 2 : 1 has not yet been reported. In this work, with the [BO3] : [BO3F] ratio of 2 : 1, we conducted a targeted structural search while fixing the dimensionality of the anionic framework as [B3O5F] chains and [B6O9F2] layers and applied to the calcium fluorooxoborate system. We successfully predicted three new dynamically stable non-centrosymmetric phases of CaB3O5F and CaB6O9F2 that exhibit DUV phase-matching (PM) ability. The pronounced electron density difference along the optical principal axis within the flattened [B6O9F2] layer in CaB6O9F2-I results in the largest birefringence (0.101 at 1064 nm), making CaB6O9F2-I exhibit a full-wavelength PM down to 162 nm. The aligned arrangement of functional units in the [B3O5F] chain leads to considerable SHG response of CaB3O5F-IV (1.124 pm V−1), which is comparable to that of fluorooxoborates with higher [BO3] : [BO3F] ratios. This work fills the gap in the field of DUV NLO fluorooxoborates with a [BO3] : [BO3F] ratio of 2 : 1 and provides guidance for the design of DUV NLO materials. [ABSTRACT FROM AUTHOR]
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Abstract:Fluorooxoborates are promising candidates for deep-ultraviolet (DUV) nonlinear optical (NLO) materials, with the [BO3] : [BO3F] ratio critically regulating the band gap, birefringence, and second-harmonic generation (SHG) effects. However, DUV NLO fluorooxoborate with a [BO3] : [BO3F] ratio of 2 : 1 has not yet been reported. In this work, with the [BO3] : [BO3F] ratio of 2 : 1, we conducted a targeted structural search while fixing the dimensionality of the anionic framework as [B3O5F] chains and [B6O9F2] layers and applied to the calcium fluorooxoborate system. We successfully predicted three new dynamically stable non-centrosymmetric phases of CaB3O5F and CaB6O9F2 that exhibit DUV phase-matching (PM) ability. The pronounced electron density difference along the optical principal axis within the flattened [B6O9F2] layer in CaB6O9F2-I results in the largest birefringence (0.101 at 1064 nm), making CaB6O9F2-I exhibit a full-wavelength PM down to 162 nm. The aligned arrangement of functional units in the [B3O5F] chain leads to considerable SHG response of CaB3O5F-IV (1.124 pm V−1), which is comparable to that of fluorooxoborates with higher [BO3] : [BO3F] ratios. This work fills the gap in the field of DUV NLO fluorooxoborates with a [BO3] : [BO3F] ratio of 2 : 1 and provides guidance for the design of DUV NLO materials. [ABSTRACT FROM AUTHOR]
ISSN:14779226
DOI:10.1039/d6dt00318d