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Wide-bandgap molecular ferroelectric with thermally switchable dielectric and NLO responses from non-chiral design.

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Title: Wide-bandgap molecular ferroelectric with thermally switchable dielectric and NLO responses from non-chiral design.
Authors: Li, Duo-Fu1 (AUTHOR), Chen, Jia-Wei1 (AUTHOR), Lin, Shu-Han1 (AUTHOR), Chen, Cheng1 (AUTHOR), Zhao, Hai-Bing1 (AUTHOR), Sui, Yan1 (AUTHOR) suiyan@jgsu.edu.cn
Source: Journal of Molecular Structure. Feb2026:Part 1, Vol. 1351, pN.PAG-N.PAG. 1p.
Subjects: Optoelectronics, Band gaps, Thermal stability, Hard materials, Nonlinear optical techniques, Ferroelectric transitions, Ferroelectric crystals
Abstract: • Chiral-free ferroelectric with P ₛ = 17.57 μC/cm², avoiding costly chiral precursors. • Reversible dielectric/NLO switching at 352 K (ε′: 5→10, SHG: 0.5 × KDP→0). • Wide bandgap (4.73 eV) enables high transparency and "absorption-free" SHG. • Thermally stable (>480 K) with robust cycling for optoelectronic applications. Molecular ferroelectrics that combine switchable dielectric and nonlinear optical (NLO) properties hold great promise for next-generation flexible and wearable optoelectronic devices. However, their development is often hindered by the reliance on expensive chiral precursors and limited thin-film processability. In this study, we report the rational design of a flexible organic molecular ferroelectric, chloroethyltrimethylammonium fluoroborate ([CETMA][BF₄]), using low-cost non-chiral precursors and a fluoroborate anion strategy. This compound features a wide bandgap of 4.73 eV and undergoes a thermally reversible first-order phase transition at 352 K (ΔS = 21.83 J mol⁻¹ K⁻¹), enabling dual switching of both dielectric and NLO responses. The transition involves symmetry breaking between the polar phase Cmc 2₁ (SHG response: 0.5×KDP; dielectric constant ε′ = 5) and the centrosymmetric phase P 6₃/ mmc (SHG: 0; ε′ = 10), accompanied by broad optical transparency across the 300–2500 nm range. The material exhibits a notable spontaneous polarization (P ₛ) of 17.57 μC/cm² and demonstrates a superior combination of wide bandgap and high transparency, outperforming many classical ferroelectric materials. This work provides a feasible design strategy for developing high-performance metal-free ferroelectrics with enhanced integrability and functionality for modern optoelectronic applications. [Display omitted] [ABSTRACT FROM AUTHOR]
Copyright of Journal of Molecular Structure is the property of Elsevier B.V. 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: Wide-bandgap molecular ferroelectric with thermally switchable dielectric and NLO responses from non-chiral design.
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  Data: <searchLink fieldCode="AR" term="%22Li%2C+Duo-Fu%22">Li, Duo-Fu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Jia-Wei%22">Chen, Jia-Wei</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Lin%2C+Shu-Han%22">Lin, Shu-Han</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Cheng%22">Chen, Cheng</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhao%2C+Hai-Bing%22">Zhao, Hai-Bing</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Sui%2C+Yan%22">Sui, Yan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> suiyan@jgsu.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%22">Journal of Molecular Structure</searchLink>. Feb2026:Part 1, Vol. 1351, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Optoelectronics%22">Optoelectronics</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+stability%22">Thermal stability</searchLink><br /><searchLink fieldCode="DE" term="%22Hard+materials%22">Hard materials</searchLink><br /><searchLink fieldCode="DE" term="%22Nonlinear+optical+techniques%22">Nonlinear optical techniques</searchLink><br /><searchLink fieldCode="DE" term="%22Ferroelectric+transitions%22">Ferroelectric transitions</searchLink><br /><searchLink fieldCode="DE" term="%22Ferroelectric+crystals%22">Ferroelectric crystals</searchLink>
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  Label: Abstract
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  Data: • Chiral-free ferroelectric with P ₛ = 17.57 μC/cm², avoiding costly chiral precursors. • Reversible dielectric/NLO switching at 352 K (ε′: 5→10, SHG: 0.5 × KDP→0). • Wide bandgap (4.73 eV) enables high transparency and "absorption-free" SHG. • Thermally stable (>480 K) with robust cycling for optoelectronic applications. Molecular ferroelectrics that combine switchable dielectric and nonlinear optical (NLO) properties hold great promise for next-generation flexible and wearable optoelectronic devices. However, their development is often hindered by the reliance on expensive chiral precursors and limited thin-film processability. In this study, we report the rational design of a flexible organic molecular ferroelectric, chloroethyltrimethylammonium fluoroborate ([CETMA][BF₄]), using low-cost non-chiral precursors and a fluoroborate anion strategy. This compound features a wide bandgap of 4.73 eV and undergoes a thermally reversible first-order phase transition at 352 K (ΔS = 21.83 J mol⁻¹ K⁻¹), enabling dual switching of both dielectric and NLO responses. The transition involves symmetry breaking between the polar phase Cmc 2₁ (SHG response: 0.5×KDP; dielectric constant ε′ = 5) and the centrosymmetric phase P 6₃/ mmc (SHG: 0; ε′ = 10), accompanied by broad optical transparency across the 300–2500 nm range. The material exhibits a notable spontaneous polarization (P ₛ) of 17.57 μC/cm² and demonstrates a superior combination of wide bandgap and high transparency, outperforming many classical ferroelectric materials. This work provides a feasible design strategy for developing high-performance metal-free ferroelectrics with enhanced integrability and functionality for modern optoelectronic applications. [Display omitted] [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Molecular Structure is the property of Elsevier B.V. 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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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.molstruc.2025.144233
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      – Code: eng
        Text: English
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        PageCount: 1
        StartPage: N.PAG
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      – SubjectFull: Optoelectronics
        Type: general
      – SubjectFull: Band gaps
        Type: general
      – SubjectFull: Thermal stability
        Type: general
      – SubjectFull: Hard materials
        Type: general
      – SubjectFull: Nonlinear optical techniques
        Type: general
      – SubjectFull: Ferroelectric transitions
        Type: general
      – SubjectFull: Ferroelectric crystals
        Type: general
    Titles:
      – TitleFull: Wide-bandgap molecular ferroelectric with thermally switchable dielectric and NLO responses from non-chiral design.
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            NameFull: Li, Duo-Fu
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            – D: 04
              M: 02
              Text: Feb2026:Part 1
              Type: published
              Y: 2026
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