Novel van der Waals Deep‐UV Nonlinear Optical Materials

Kang, Lei; Lin, Zheshuai

doi:10.1002/chem.202102597

Cited by 2 publications

(1 citation statement)

References 29 publications

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“…Furthermore, another design strategy to eliminate the A-site cations, i.e., via van der Waals (vdW) connection, has been proposed, and a series of possible DUV NLO structures have been accordingly predicted 68 , 73 , 75 , 78 , 81 . Among them, an existing berborite (Be 2 BO 5 H 3 , BBH) mineral as shown in Fig.…”

Section: First-principles Exploration Of New Duv Nlo Crystalsmentioning

confidence: 99%

Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery

Kang

Lin

2022

Light Sci Appl

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Deep-ultraviolet (DUV, wavelength λ < 200 nm) nonlinear optical (NLO) crystal is the core component of frequency conversion to generate DUV laser, which plays an important role in cutting-edge laser technology and fundamental science. Significant progress has been made in both experimental exploration and theoretical design in the field of DUV NLO crystals over the past three decades. In-depth insight into “structure-property correlations”, in particular, allows for rigorous and precise identification of DUV NLO crystals. In this article, we reviewed the current experimental and theoretical research progress while elucidating the core concepts and stringent criteria of qualified DUV phase-matched second-harmonic generation crystals. We also discussed the development of the DUV NLO “structure-property correlations” from first principles and how it has sparked interest in related materials, as well as future directions for obtaining potential DUV NLO crystals.

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Section: First-principles Exploration Of New Duv Nlo Crystalsmentioning

confidence: 99%

Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery

Kang

Lin

2022

Light Sci Appl

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Theoretical Prediction of Monolayer BeP₂O₄H₄ with Excellent Nonlinear‐Optical Properties in Deep‐Ultraviolet Range

Liu,

Wu,

Kang

et al. 2024

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Most 2D nonlinear optical (NLO) materials do not have an ultrawide bandgap, therefore, they are unsuitable for working in the deep‐ultraviolet spectral range (< 200 nm). Herein, the theoretical prediction of an excellent monolayer BeP2O4H4 (ML‐BPOH) is reported. DFT analyses suggest a low cleavage energy (≈45 meV per atom) from a naturally existed bulk‐BPOH material, indicating feasible exfoliation. This novel 2D material exhibits excellent properties including an ultrawide bandgap (Eg) of 7.84 eV, and a strong second‐order nonlinear susceptibility ( = 0.43 pm V−1), which is comparable to that of benchmark bulk‐KBBF crystal (d16 = 0.45 pm V−1). The wide bandgap and large SHG effect of ML‐BPOH are mainly derived from the (PO2H2)− tetrahedron. Notably, ML‐BPOH exhibits an outstanding 50% variation in dsheet under minor stress stimuli (±3%) due to rotation of structurally rigid (PO2H2)− tetrahedron. This indicates significant potential for application in material deformation monitoring.

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Novel van der Waals Deep‐UV Nonlinear Optical Materials

Cited by 2 publications

References 29 publications

Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery

Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery

Theoretical Prediction of Monolayer BeP₂O₄H₄ with Excellent Nonlinear‐Optical Properties in Deep‐Ultraviolet Range

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Novel van der Waals Deep‐UV Nonlinear Optical Materials

Cited by 2 publications

References 29 publications

Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery

Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery

Theoretical Prediction of Monolayer BeP2O4H4 with Excellent Nonlinear‐Optical Properties in Deep‐Ultraviolet Range

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Theoretical Prediction of Monolayer BeP₂O₄H₄ with Excellent Nonlinear‐Optical Properties in Deep‐Ultraviolet Range