MgPO2F3: An Ultraviolet Nonlinear Optical System with an Extremely Short Phase-Matching Wavelength Achieved by Introducing Dual-Type Fluorine via Structure Prediction DOI
Xue Bai, Xin Su, Wenqi Jin

et al.

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 26, 2024

Non-π-conjugated systems with a short ultraviolet (UV) cutoff edge have been hot research topic, while achieving second-harmonic generation (SHG) phase-matching (PM) in the UV/deep-ultraviolet (DUV) regions is challenge for them because of small birefringence. Fluorination [PO4] to [PO2F2] group can greatly shorten SHG PM wavelength phosphate system. In this work, alkaline-earth metal difluorophosphate system MgPO2F3 composition was designed by introducing dual-type fluorine into Four thermodynamically metastable structures are obtained. All show UV/DUV ability and balanced optical properties compared phosphates. Among them, MgPO2F3-IV shows excellent comprehensive performance, coefficients as low 0.92 × KDP shortest type I down 195 nm. The enhanced mainly originate from groups F anions through analysis response electron distribution anisotropy method density. This work elucidates possibility that difluorophosphates be used an alternative nonlinear (NLO) materials.

Language: Английский

Synergistic engineering of ultraviolet metal-free crystals with exceptional birefringence via pyridine-derived dimers DOI Creative Commons
Jiachen Lu, Kang Min Ok

Chemical Science, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

The introduction of optimized [4-HP/4-H 2 P] + cationic dimer pairs, instead single monovalent [4-AP] cations, enhances birefringence by increasing the density layers and improving alignment anionic [3-pySO 3 ] − groups.

Language: Английский

Citations

1
A Promising Deep Ultraviolet Nonlinear Optical Crystal Activated by the Ordered Structure Design DOI Open Access
Haonan Liu, Xiaofang Zhai,

Xinru Li

et al.

Angewandte Chemie International Edition, Journal Year: 2025, Volume and Issue: unknown

Published: March 11, 2025

Deep-ultraviolet nonlinear optical (DUV NLO) crystals play a vitally important role in many scientific and technological fields, yet their rational design remains an ongoing challenge. Here, through utilizing the ordered structure design, new KBe2BO3F2-like DUV transparent NLO crystal Cs2KY(B3O6)2 has been successfully designed synthesized, which we first use largest π-conjugated B3O6 functional groups to substitute BO3 maximize second-harmonic generation (SHG) response utilize K/YO6 connecting replace two BeO3F optimize layer connections. Eventually, exhibits not only SHG responses borates but also best growth rate along c axis (the strong layer-habit being greatest obstacle prohibit practical application of KBe2BO3F2 its derivative). Clearly, substitution from triangles similar topological (BeO3F)2 octahedra can better modulate properties materials larger scale. That results superior comprehensive makes it promising crystal. Therefore, provides some insights for assembling rationally with high-performance.

Language: Английский

Citations

0
A Promising Deep Ultraviolet Nonlinear Optical Crystal Activated by the Ordered Structure Design DOI Open Access
Haonan Liu, Xiaofang Zhai,

Xinru Li

et al.

Angewandte Chemie, Journal Year: 2025, Volume and Issue: unknown

Published: March 11, 2025

Abstract Deep‐ultraviolet nonlinear optical (DUV NLO) crystals play a vitally important role in many scientific and technological fields, yet their rational design remains an ongoing challenge. Here, through utilizing the ordered structure design, new KBe 2 BO 3 F ‐like DUV transparent NLO crystal Cs KY(B O 6 ) has been successfully designed synthesized, which we first use largest π ‐conjugated B functional groups to substitute maximize second‐harmonic generation (SHG) response utilize K/YO connecting replace two BeO optimize layer connections. Eventually, exhibits not only SHG responses borates but also best growth rate along c axis (the strong layer‐habit being greatest obstacle prohibit practical application of its derivative). Clearly, substitution from triangles similar topological (BeO F) octahedra can better modulate properties materials larger scale. That results superior comprehensive makes it promising crystal. Therefore, provides some insights for assembling rationally with high‐performance.

Language: Английский

Citations

0
Rb7PbY2(B5O10)3: A Noncentrosymmetric Rare-Earth Borate Nonlinear Optical Crystal with [B5O10] Unit DOI
Xinyu Gao, Qing‐Yu Liu, Zhihua Yang

et al.

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 14, 2025

For ultraviolet (UV) nonlinear optical (NLO) crystals, three fundamental parameters are essential: the absorption edge, NLO coefficient, and shortest wavelength for second harmonic generation (SHG) phase matching (PM). In this study, a rare-earth borate, Rb7PbY2(B5O10)3, was synthesized via chemical cosubstitution using high-temperature melt method. Rb7PbY2(B5O10)3 has been found to crystallize with noncentrosymmetric (NCS) space group an SHG intensity of 1.3 times KDP UV cutoff edge less than 300 nm. These properties indicate that exhibits significant potential as material.

Language: Английский

Citations

0
Na[B3IO7(OH)] and Na2[B4IO9](IO3): Explorations of Boroiodates with Strong Second Harmonic Generation Response and Large Birefringence DOI
Yunfeng Deng, Chun‐Li Hu, Xiang Xu

et al.

Journal of the American Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: April 7, 2025

In the exploration of nonlinear optical (NLO) materials, developing new functional groups for high performance is essential. Achieving a balance among band gap, second harmonic generation (SHG), and birefringence within compound quite challenging. By directly connecting iodates borates by B-O-I bridges, two boroiodates with novel [B3IO8(OH)]3- [B4IO11]5- anionic groups, namely, Na[B3IO7(OH)] (NBIO-I) Na2[B4IO9](IO3) (NBIO-II), were successfully synthesized first time through boric acid melting method under different molar ratios H3BO3/NaIO3. NBIO-I (Pbca) features unique 1D ∞1[B3IO7(OH)]- chain composed corner-sharing [B3O6(OH)]4- [IO3]- hanging on both sides chain. contrast, NBIO-II (Cc) displays 2D layer ∞2[B4IO9]-, in which all are same side ∞2[B4O7]2- formed [B3O7]5- [BO3]3- groups. Remarkably, exhibits wide gap (4.3 eV), large (0.298@546 nm), strongest SHG response (7.8 × KDP) borate-iodates reported previously. This work not only discovered as promising NLO crystals but also provided an effective synthetic route excellent properties.

Language: Английский

Citations

0
Sb2(TeO4)(SO4): An Anhydrous Tellurite Sulfate with Large Birefringence and Enhanced Thermal Stability DOI
Xinran Dong, Kai Huang, Hui‐Yan Zhao

et al.

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: April 8, 2025

The birefringence of birefringent materials is positively correlated with structural anisotropy. By introducing 5s2-electron-containing Sb3+ and Te4+ cations into a sulfate system, the anhydrous antimony tellurite Sb2(TeO4)(SO4) was obtained. Due to stereochemically active lone pairs (SCALPs), both are four-coordinated O atoms form distorted seesaw-shaped units. Benefiting from strong polarizability anisotropy polyhedra, exhibits large birefringence, as well wide transparency range high thermal stability, making compound potential UV material. Structural theoretical calculations indicate that optical properties mainly originate highly SO4 TeO4 units their uniform alignment. This work will provide some useful insights development SCALP-cation-based crystals.

Language: Английский

Citations

0
Unearthing Hydrogen Bonded Metal‐Free Crystal with Remarkable Optical Anisotropy DOI

Lin Qiu,

Liang Ma, Wenlong Liu

et al.

Advanced Optical Materials, Journal Year: 2025, Volume and Issue: unknown

Published: April 11, 2025

Abstract Birefringent crystals are crucial in modulating the polarization state of light within contemporary technological applications. Organic molecules with π‐conjugated structure known to exhibit significant birefringence effect owing their unique electronic properties. This study demonstrates that 4, 5‐dichocyanimidazole can be used as a new crystal building block for birefringent crystals. Crystals C 5 N 4 H 2 ( DCI ) and ·H O DCI‐w obtained by evaporation at room temperature. It is worth noting birefringence. At 546 nm, experimental 0.417 calculated reaches 0.618. The significantly larger than those all commercial exceeds most metal‐free First‐principles calculations structural analysis show this remarkable mainly due strong anisotropy planar well‐organized arrangement groups. discovery opens up possibilities development high‐performance optical materials.

Language: Английский

Citations

0
CsLa(SO4)2: A Lanthanum Sulfate Crystal for Nonlinear Optical Applications DOI
Lehui Liu, Feifei Yuan,

Yisheng Huang

et al.

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: May 23, 2025

Nonlinear optical materials with ultraviolet transparency are vital for technologies. A sulfate crystal, CsLa(SO4)2, was synthesized via hydrothermal methods, adopting a noncentrosymmetric structure (Pmn21) asymmetric La[SO4]7 coordination. The material exhibits second-harmonic generation efficiency of 0.6 times KH2PO4 (KDP), birefringence 0.026 at 546 nm, and UV cutoff below 200 nm. Its wide bandgap (5.27 eV) aligns requirements UV/deep-UV applications. Theoretical analysis suggests that La-O S-O bonding interactions enhance performance, providing insights optimizing sulfate-based materials.

Language: Английский

Citations

0
[C(NH2)3]2S2O6: A SBBO-Like Dithionate Crystal with Large Optical Anisotropy DOI
Siyu Li, Danyang Dou, Cheng Chen

et al.

Inorganic Chemistry, Journal Year: 2024, Volume and Issue: 63(51), P. 24076 - 24082

Published: Dec. 11, 2024

Investigating ultraviolet (UV) birefringent crystals is a focal point of research in recent years. The development superior materials faces substantial challenges, primarily due to the need pinpoint optimal fundamental building blocks and perfect their geometric arrangement within crystal lattice. By selecting planar π-conjugated [C(NH

Language: Английский

Citations

2
MgPO2F3: An Ultraviolet Nonlinear Optical System with an Extremely Short Phase-Matching Wavelength Achieved by Introducing Dual-Type Fluorine via Structure Prediction DOI
Xue Bai, Xin Su, Wenqi Jin

et al.

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 26, 2024

Non-π-conjugated systems with a short ultraviolet (UV) cutoff edge have been hot research topic, while achieving second-harmonic generation (SHG) phase-matching (PM) in the UV/deep-ultraviolet (DUV) regions is challenge for them because of small birefringence. Fluorination [PO4] to [PO2F2] group can greatly shorten SHG PM wavelength phosphate system. In this work, alkaline-earth metal difluorophosphate system MgPO2F3 composition was designed by introducing dual-type fluorine into Four thermodynamically metastable structures are obtained. All show UV/DUV ability and balanced optical properties compared phosphates. Among them, MgPO2F3-IV shows excellent comprehensive performance, coefficients as low 0.92 × KDP shortest type I down 195 nm. The enhanced mainly originate from groups F anions through analysis response electron distribution anisotropy method density. This work elucidates possibility that difluorophosphates be used an alternative nonlinear (NLO) materials.

Language: Английский

Citations

0