NaB(OH)3CH3: a deep-ultraviolet optical crystal with unprecedented methyl-modified [B(OH)3CH3] units

Hu, Chenhui; Li, Huimin; Han, Jian; Hou, Xueling; Yang, Zhihua; Pan, Shilie

doi:10.1039/d4tc01288g

J. Mater. Chem. C

2024

DOI: 10.1039/d4tc01288g

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NaB(OH)₃CH₃: a deep-ultraviolet optical crystal with unprecedented methyl-modified [B(OH)₃CH₃] units

Chenhui Hu,

Huimin Li,

Jian Han

et al.

Abstract: Borate is a rich source for the exploration of high-performance optical materials, but non-π-conjugated [BO4] units behave with limited anisotropy. The non-π-conjugated tetrahedron [B(OH)3CH3] as a novel deep-ultraviolet (DUV) building...

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Cited by 2 publications

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(C₃N₂H₅)B₃O₃F₂(OH)₂: Realizing Large Birefringence via a Synergistic Effect between Anion F/OH‐Ratio Optimization and Cation Activation

Hu,

Shen,

Zhou

et al. 2024

Small Structures

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Borates have emerged as a significant resource for exploring birefringent materials in the UV frequency region. The π‐conjugated planar anions, such as the [BO3], [B2O5], and [B3O6] units, exhibiting strong polarizability anisotropy, are traditionally good structural models. Both fluorination and hydroxylation have been proven effective strategies to modulate the optical properties of the planar anions. Controlling the ratio between F and OH is the key to realizing a balanced performance between birefringence and bandgap. Based on a fluorination mechanism proposed recently, a novel hydroxyfluorooxoborate (C3N2H5)B3O3F2(OH)2 with an optimal F/OH ratio of 1/1 is synthesized. During the synthesis, another strategy known as “cation activation” is also employed, which further increases birefringence by introducing active cation units. With its superior performance, this compound exhibits a short UV cutoff edge at 214 nm and a substantial birefringence of 0.205 at 546 nm, surpassing the commercial birefringent crystal α‐BBO (0.122@532 nm). The synergy between F/OH‐ratio optimization and cation activation offers a practical methodology for developing UV birefringent materials.

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(C₃N₂H₅)B₃O₃F₂(OH)₂: Realizing Large Birefringence via a Synergistic Effect between Anion F/OH‐Ratio Optimization and Cation Activation

Hu,

Shen,

Zhou

et al. 2024

Small Structures

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The New Paradigm of Ligand Substitution-Driven Enhancement of Anisotropy from SO₄ Units in Short-Wavelength Region

Hu,

Li,

et al. 2024

ACS Cent. Sci.

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For non-π-conjugated [SO 4 ] units, it is challenging to generate sufficient birefringence, owing to the high symmetry of the regular tetrahedron. Unlike the traditional trial-and-error approach, we propose a new paradigm for birefringence engineering to tune the optical properties based on [SO 4 ] units. Through the strategy of ligand substitution, we can predict its effect on the band gap and anisotropy. Theoretical evaluations reveal generalized results that the anisotropic electron distribution of new functional groups induced by the suitable ligand substitution contributes to the band gap and birefringence. To further validate the correctness of the paradigm, we experimentally synthesized and characterized nine novel compounds with selected functional modules. By the new paradigm of ligand substitution, they can reach up to 4−6 times the birefringence of the corresponding sulfate and maintain the wide bandgap. Through rational design, (CN 4 H 7 )SO 3 NH 2 exhibits about 35 times the birefringence of Li 2 SO 4 , which is a significant order of magnitude improvement and verifies the superiority of our proposed paradigm. This work provides a new paradigm for the modification to the non-π-conjugated group and will guide and accelerate the exploration of novel birefringent crystals in the short-wavelength region.

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NaB(OH)₃CH₃: a deep-ultraviolet optical crystal with unprecedented methyl-modified [B(OH)₃CH₃] units

Abstract: Borate is a rich source for the exploration of high-performance optical materials, but non-π-conjugated [BO4] units behave with limited anisotropy. The non-π-conjugated tetrahedron [B(OH)3CH3] as a novel deep-ultraviolet (DUV) building...

Cited by 2 publications

References 58 publications

(C₃N₂H₅)B₃O₃F₂(OH)₂: Realizing Large Birefringence via a Synergistic Effect between Anion F/OH‐Ratio Optimization and Cation Activation

(C₃N₂H₅)B₃O₃F₂(OH)₂: Realizing Large Birefringence via a Synergistic Effect between Anion F/OH‐Ratio Optimization and Cation Activation

The New Paradigm of Ligand Substitution-Driven Enhancement of Anisotropy from SO₄ Units in Short-Wavelength Region

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NaB(OH)3CH3: a deep-ultraviolet optical crystal with unprecedented methyl-modified [B(OH)3CH3] units

Abstract: Borate is a rich source for the exploration of high-performance optical materials, but non-π-conjugated [BO4] units behave with limited anisotropy. The non-π-conjugated tetrahedron [B(OH)3CH3] as a novel deep-ultraviolet (DUV) building...

Cited by 2 publications

References 58 publications

(C3N2H5)B3O3F2(OH)2: Realizing Large Birefringence via a Synergistic Effect between Anion F/OH‐Ratio Optimization and Cation Activation

(C3N2H5)B3O3F2(OH)2: Realizing Large Birefringence via a Synergistic Effect between Anion F/OH‐Ratio Optimization and Cation Activation

The New Paradigm of Ligand Substitution-Driven Enhancement of Anisotropy from SO4 Units in Short-Wavelength Region

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Product

Resources

About

NaB(OH)₃CH₃: a deep-ultraviolet optical crystal with unprecedented methyl-modified [B(OH)₃CH₃] units

(C₃N₂H₅)B₃O₃F₂(OH)₂: Realizing Large Birefringence via a Synergistic Effect between Anion F/OH‐Ratio Optimization and Cation Activation

(C₃N₂H₅)B₃O₃F₂(OH)₂: Realizing Large Birefringence via a Synergistic Effect between Anion F/OH‐Ratio Optimization and Cation Activation

The New Paradigm of Ligand Substitution-Driven Enhancement of Anisotropy from SO₄ Units in Short-Wavelength Region