Inherent laws between tetrahedral arrangement pattern and optical performance in tetrahedron-based mid-infrared nonlinear optical materials

Wang, Weikang; Mei, Dajiang; Liang, Fei; Zhao, Jun; Wu, Yuandong; Lin, Zheshuai

doi:10.1016/j.ccr.2020.213444

Cited by 105 publications

(61 citation statements)

References 156 publications

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“…[11][12][13] However, currently commercialized mid-IR NLO crystals, such as AgGaS 2 (AGS), AgGaSe 2 and ZnGeP 2 , [14][15][16] have been heavily restricted by their relatively smaller band gaps which can always result in harmful two-photon absorptions and lower laser-induced damage thresholds (LDTs). 6,[17][18][19][20] Consequently, it is still urgent to explore mid-IR NLO material with improved band gap (or LDT) and great comprehensive properties.…”

Section: Introductionmentioning

confidence: 99%

[GaF(H₂O)][IO₃F]: a promising NLO material obtained by anisotropic polycation substitution

Huang

Yang

et al. 2021

Chem. Sci.

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Section: Introductionmentioning

confidence: 99%

[GaF(H₂O)][IO₃F]: a promising NLO material obtained by anisotropic polycation substitution

Huang

Yang

et al. 2021

Chem. Sci.

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“…This indicates that halides are potentially excellent mid-IR NLO materials. 23 On the basis of the above ideas, our group recently have synthesized two NLO halides with a strong SHG response, Cs 3 Pb 2 (CH 3 COO) 2 X 5 (X = I, Br). 24 Through crystal engineering, the equivalent replacement of alkali metal cations or halogen anions is convenient to obtain new crystals without destroying the backbone of their crystal structures.…”

Section: ■ Introductionmentioning

confidence: 99%

Two Lead Halides with Strong SHG Response Obtained by the Isovalent Substitutions of Alkali Metal Cation and Halogen Anion

Shui

Tang

et al. 2021

Inorg. Chem.

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The substitution of alkali metal cation or halogen anion based on nonlinear crystals is an effective strategy to exploit new optical materials. The strategy has been successfully expanded to discover two new lead halides, Rb 3 Pb 2 (CH 3 COO) 2 X 5 (X = Br, Cl). The substitution of the Cs + cation with a Rb + cation can not only increase the local dipole moment of the distorted [PbBr 4 O 2 ] polyhedron but also reduce the cell unit, resulting in a large net macroscopic polarization. Therefore, Rb 3 Pb 2 (CH 3 COO) 2 Br 5 possesses a strong second-harmonic generation (SHG) response (6 × KDP) and a large birefringence (0.18@1064 nm). Furthermore, by the substitution of the Br − anion with a Cl − anion, Rb 3 Pb 2 (CH 3 COO) 2 Cl 5 exhibits a high laser damage threshold (LDT, 84 × AgGaS 2 ) and a short UV cutoff edge of 287 nm, as well as moderate SHG response (3 × KDP) and birefringence (0.11@1064 nm). Detailed theory calculations elucidate the origin of the linear and nonlinear optical properties of these compounds.

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“…Special concern is given to the band gap of crystals because a strong correlation between band gap and SHG response has been observed previously. 20,44,45 However, the value of band gaps calculated using the GGA functional can be underestimated by 30 to 50% or even worse. 46 In this work, the band gaps calculated with GGA are scaled up by 30%, 40%, and 50%, denoted as "scaled 30%", "scaled 40%", and "scaled 50%" in Tables 3 and 4, respectively.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Machine Learning with Multilevel Descriptors for Screening of Inorganic Nonlinear Optical Crystals

et al. 2021

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Nonlinear optical (NLO) crystals are the key materials in modern laser technology and science because of their intrinsic capability to convert the wavelength of the light source. The search for new NLO materials is still very active in both scientific and industrial communities. Machine learning (ML) becomes a powerful tool to explore new candidates of NLO materials and to reveal the underlying relationship between structures and properties. In this work, we have proposed multilevel features that are relevant to the atomic properties, the characters of fundamental structural groups, and the crystal structures to describe inorganic NLO crystals for machine learning. The first-level and second-level descriptors can be obtained based on chemical compositions of crystals without prior knowledge about crystal structures. Several ML classifiers have been optimized using a database that consists of hundreds of NLO crystals to identify the samples with desired birefringence (Δn) and second-order nonlinear coefficients (d ij ). In particular, almost all of the ML models that only involve the first-level and second-level features, called as the crystal-structure-free model, exhibit good classification performance. It is still far from perfect but suitable to act as a filter in the first step of high-throughput materials discovery. Using the optimized ML models, feature importance analyses and virtual screening processes have been performed to understand the relationship between the features and targeted properties and to extract the statistical pictures on elements and fundamental structural groups. Several unexplored crystals are also picked out as ML-proposed candidates, and three of them are suggested as new potential NLO materials based on further first-principle calculations. The present ML models are expected to accelerate the inverse design for new NLO crystals with desired properties.

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Inherent laws between tetrahedral arrangement pattern and optical performance in tetrahedron-based mid-infrared nonlinear optical materials

Cited by 105 publications

References 156 publications

[GaF(H₂O)][IO₃F]: a promising NLO material obtained by anisotropic polycation substitution

[GaF(H₂O)][IO₃F]: a promising NLO material obtained by anisotropic polycation substitution

Two Lead Halides with Strong SHG Response Obtained by the Isovalent Substitutions of Alkali Metal Cation and Halogen Anion

Machine Learning with Multilevel Descriptors for Screening of Inorganic Nonlinear Optical Crystals

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Inherent laws between tetrahedral arrangement pattern and optical performance in tetrahedron-based mid-infrared nonlinear optical materials

Cited by 105 publications

References 156 publications

[GaF(H2O)][IO3F]: a promising NLO material obtained by anisotropic polycation substitution

[GaF(H2O)][IO3F]: a promising NLO material obtained by anisotropic polycation substitution

Two Lead Halides with Strong SHG Response Obtained by the Isovalent Substitutions of Alkali Metal Cation and Halogen Anion

Machine Learning with Multilevel Descriptors for Screening of Inorganic Nonlinear Optical Crystals

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[GaF(H₂O)][IO₃F]: a promising NLO material obtained by anisotropic polycation substitution

[GaF(H₂O)][IO₃F]: a promising NLO material obtained by anisotropic polycation substitution