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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]
Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Computational design of new DUV NLO fluorooxoborates with [BO<subscript>3</subscript>] : [BO<subscript>3</subscript>F] = 2 : 1 via an anionic framework dimensionality-fixed strategy.
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  Data: <searchLink fieldCode="AR" term="%22Qi%2C+Yajie%22">Qi, Yajie</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhang%2C+Kewang%22">Zhang, Kewang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> zhangkw@ms.xjb.ac.cn</i><br /><searchLink fieldCode="AR" term="%22Su%2C+Xin%22">Su, Xin</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> suxin_phy@sina.com</i><br /><searchLink fieldCode="AR" term="%22Tudi%2C+Abudukadi%22">Tudi, Abudukadi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Jin%2C+Wenqi%22">Jin, Wenqi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> jinwq@ms.xjb.ac.cn</i><br /><searchLink fieldCode="AR" term="%22Xie%2C+Congwei%22">Xie, Congwei</searchLink><relatesTo>1</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Dalton+Transactions%3A+An+International+Journal+of+Inorganic+Chemistry%22">Dalton Transactions: An International Journal of Inorganic Chemistry</searchLink>. 5/26/2026, Vol. 55 Issue 20, p7926-7935. 10p.
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  Data: <searchLink fieldCode="DE" term="%22Nonlinear+optical+materials%22">Nonlinear optical materials</searchLink><br /><searchLink fieldCode="DE" term="%22Fluoborates%22">Fluoborates</searchLink><br /><searchLink fieldCode="DE" term="%22Second+harmonic+generation%22">Second harmonic generation</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Birefringence%22">Birefringence</searchLink><br /><searchLink fieldCode="DE" term="%22Borate+minerals%22">Borate minerals</searchLink>
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  Data: 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]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1039/d6dt00318d
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 10
        StartPage: 7926
    Subjects:
      – SubjectFull: Nonlinear optical materials
        Type: general
      – SubjectFull: Fluoborates
        Type: general
      – SubjectFull: Second harmonic generation
        Type: general
      – SubjectFull: Band gaps
        Type: general
      – SubjectFull: Birefringence
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      – SubjectFull: Borate minerals
        Type: general
    Titles:
      – TitleFull: Computational design of new DUV NLO fluorooxoborates with [BO3] : [BO3F] = 2 : 1 via an anionic framework dimensionality-fixed strategy.
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            NameFull: Qi, Yajie
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            – D: 26
              M: 05
              Text: 5/26/2026
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              Y: 2026
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