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RESEARCH PAPER · Angewandte Chemie International Edition · 2021

Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance

Hao Li, Jingmei Min, Zhihua Yang, Zhenhai Wang, Shilie Pan, Артем Ромаевич Оганов

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Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical PerformanceOriginalPredicting Berborite as Potential Deep-Ultraviolet Nonlinear Optical Crystal from First Principles29Two deep-ultraviolet nonlinear optical monolayers obtained by a template-optimized design strategy2Deep‐Ultraviolet Nonlinear‐Optical van‐der‐Waals Beryllium Borates**6Heterobimetallic Cluster‐Based Coordination Polymers: Assembly, Structures and Third‐Order Nonlinear Optical Properties4Novel van der Waals Deep‐UV Nonlinear Optical Materials3A Lead Mixed Halide with Three Different Coordinated Anions and Strong Second‐Harmonic Generation Response10AAl3P6O20 (A = Rb, Cs): Two deep-ultraviolet transparent nonlinear optical materials designed by aliovalent substitution11A 6 Mo 2 P 4 O 19 (A = Rb, Cs) and Rb 2 MoP 2 O 9 : new molybdophosphates with distinct polyanionic configurations5An excellent lead oxyiodide with a strong second-harmonic generation response and a large birefringence induced by the oriented arrangement of highly distorted [PbO 4 I 2 ] polyhedra13APb 2 (C 7 H 3 NO 4 ) 2 I (A = K, Rb, Cs): rare stable nonlinear optical crystals with second-harmonic generation response and highly distorted lead core coordination polyhedra2KPb 3 ( o -C 5 H 4 NCOO) 2 Cl 5 : a brand-new stable lead chloride with good comprehensive nonlinear optical performance5Na 2 SrB 16 O 26 : a new borate with independent interpenetrating B–O networks and deep-ultraviolet cutoff edge4Uncovering the Structural Diversity and Excellent Performance of a Deep Ultraviolet Nonlinear Optical System Li(B2O3)nF (n= 1, 1.5, 2, and 3) by Multicomponent Prediction26Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery181Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance9Enhancement of birefringence and refractive index dispersion optimization from iodates to fluorooxoiodates1Linear π-conjugated units of the D ∞h point group as superior ultraviolet birefringent units1Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides12Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides48Na2BaB12O18F4: A Mixed Alkali/Alkaline-Earth Metal Fluorooxoborate with Two Unprecedented Interpenetrating Three-Dimensional B–O/F Anionic Networks and a Short Ultraviolet Cutoff Edge9Nonlinear optical crystals KPb3(3-C5H4NCOO)2Br5 and KPb3(3-C5H4NCOO)2Cl3Br2 with new Pb-centered nitrogen-halide polyhedrons obtained by the halide anionic substitution4Theoretical Prediction‐Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS324Large sliding regulation in van der waals layered nonlinear optical ternary chalcogenides4A Machine Learning Study on High Thermal Conductivity Assisted to Discover Chalcogenides with Balanced Infrared Nonlinear Optical Performance58A I B 3 II C 2 III Q 6 VI X VII : A Thioborate Halide Family for Developing Wide Bandgap Infrared Nonlinear Materials by Coupling Planar [BS 3 ] and Polycations25“One stone two birds” design of borates featuring edge-sharing [BO 4 ] and different B–O configurations in one structure utilizing covalent tetrahedra8Rare-earth-based chalcogenides and their derivatives: an encouraging IR nonlinear optical material candidate70新型深紫外非线性光学晶体研究进展（特邀）9Toward the ultraviolet (UV) or deep-UV nonlinear optical crystals: The combination of π-conjugated planar [XY3] and tetrahedral [XY4]80A perspective on deep-ultraviolet nonlinear optical materials13Machine-learning accelerated prediction of two-dimensional conventional superconductors9层状结构深紫外非线性光学晶体研究进展（特邀）2新型非线性光学晶体和双折射晶体的研究进展（特邀）4CsLa(SO 4 ) 2 : A Lanthanum Sulfate Crystal for Nonlinear Optical Applications10NH4B5O7(OH)2 and CsRbB10O14(OH)4·H2O: Two Hydroxyborates Feature Significant Optical Anisotropy and Contain 1∞[B5O7(OH)2] Chains1First-principles study on the role of Ti, V, and Sc catalysts in enhancing the catalytic effects of boron oxide monolayer for efficient Lithium-selenium batteries1Two-dimensional graphene-like BeO sheet: a promising deep-ultraviolet nonlinear optical material with strong and highly tunable second harmonic generation5Ag(Te 2 O 3 )(PO 4 ): Linear and Nonlinear Optical Properties of a Noncentrosymmetric Phosphotellurite with P–O–Te Connection1Computational design of new DUV NLO fluorooxoborates with [BO 3 ] : [BO 3 F] = 2 : 1 via an anionic framework dimensionality-fixed strategy0Probing structural trends in neutral boron oxide clusters by potassium-tagged infrared photodissociation spectroscopy0Geometric Dilution and Electronic Confinement: Origin and Design of Giant Optical Anisotropy in Crystals with Layered Features1Toward the vacuum-ultraviolet frontier in nonlinear optical frequency conversion: phase-matching mechanisms across dimensions and architectures2Borophosphate-based second-order nonlinear optical materials: Advances in structural diversity and optical performance0

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  1. Predicting Berborite as Potential Deep-Ultraviolet Nonlinear Optical Crystal from First Principles

    arXiv (Cornell University) · 2020-12-14

    Lei Kang, Pifu Gong, Zheshuai Lin, Bing Qiang Huang

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  2. Two deep-ultraviolet nonlinear optical monolayers obtained by a template-optimized design strategy

    Inorganic Chemistry Frontiers · 2021-01-01

    Abudukadi Tudi, Shujuan Han, Zhihua Yang, Shilie Pan

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  3. Deep‐Ultraviolet Nonlinear‐Optical van‐der‐Waals Beryllium Borates**

    Angewandte Chemie · 2021-05-19

    Lei Kang, Pifu Gong, Zheshuai Lin, Bing Qiang Huang

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  4. Heterobimetallic Cluster‐Based Coordination Polymers: Assembly, Structures and Third‐Order Nonlinear Optical Properties

    Chemistry - An Asian Journal · 2021-07-27

    Chen Cao, Shu‐Jin Bao, Xiao‐Yan Tang, Ze‐Ming Xu, Chun‐Yan Ni, Jian‐Ping Lang

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  5. Novel van der Waals Deep‐UV Nonlinear Optical Materials

    Chemistry - A European Journal · 2021-09-10

    Lei Kang, Zheshuai Lin

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  6. A Lead Mixed Halide with Three Different Coordinated Anions and Strong Second‐Harmonic Generation Response

    Chemistry - A European Journal · 2021-10-15

    Qirui Shui, Ruibiao Fu, Ziqi Zhou, Zuju Ma, Hong‐Xin Tang, Xin‐Tao Wu

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  7. AAl3P6O20 (A = Rb, Cs): Two deep-ultraviolet transparent nonlinear optical materials designed by aliovalent substitution

    Journal of Alloys and Compounds · 2021-11-25

    Jiarong Lv, Yanyan Qian, Yuetong Zhu, Qun Jing, Xinmei Wang, Zhaohui Chen

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  8. A 6 Mo 2 P 4 O 19 (A = Rb, Cs) and Rb 2 MoP 2 O 9 : new molybdophosphates with distinct polyanionic configurations

    Dalton Transactions · 2021-12-13

    Maierhaba Abudoureheman, Juanjuan Zheng, Peng Wang, Bo Wei, Zhiyong Guo, Zhaohui Chen, Yanna Chen

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  9. An excellent lead oxyiodide with a strong second-harmonic generation response and a large birefringence induced by the oriented arrangement of highly distorted [PbO 4 I 2 ] polyhedra

    Inorganic Chemistry Frontiers · 2022-01-01

    Ziqi Zhou, Ruibiao Fu, Hong‐Xin Tang, Zuju Ma, Xin‐Tao Wu

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  10. APb 2 (C 7 H 3 NO 4 ) 2 I (A = K, Rb, Cs): rare stable nonlinear optical crystals with second-harmonic generation response and highly distorted lead core coordination polyhedra

    Inorganic Chemistry Frontiers · 2022-01-01

    Zilong Geng, Ziqi Zhou, Hong‐Xin Tang, Wen-Xiu Bao, Ruibiao Fu, Xin‐Tao Wu

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  11. KPb 3 ( o -C 5 H 4 NCOO) 2 Cl 5 : a brand-new stable lead chloride with good comprehensive nonlinear optical performance

    Inorganic Chemistry Frontiers · 2022-01-01

    Wen-Xiu Bao, Ziqi Zhou, Hong‐Xin Tang, Ruibiao Fu, Zuju Ma, Xin‐Tao Wu

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  12. Na 2 SrB 16 O 26 : a new borate with independent interpenetrating B–O networks and deep-ultraviolet cutoff edge

    Dalton Transactions · 2022-01-01

    Zhikang Chen, Kewang Zhang, Bei Zhang, Jun Zhang

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  13. Uncovering the Structural Diversity and Excellent Performance of a Deep Ultraviolet Nonlinear Optical System Li(B2O3)nF (n= 1, 1.5, 2, and 3) by Multicomponent Prediction

    Chemistry of Materials · 2022-03-28

    Abudukadi Tudi, Hao Zeng, Congwei Xie, Evgenii Tikhonov, Shujuan Han, Shilie Pan, Zhihua Yang

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

    Light Science & Applications · 2022-07-01

    Lei Kang, Zheshuai Lin

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  15. Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance

    Inorganic Chemistry · 2022-07-11

    Dongdong Chu, Congwei Xie, Zhihua Yang

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  16. Enhancement of birefringence and refractive index dispersion optimization from iodates to fluorooxoiodates

    New Journal of Chemistry · 2023-01-01

    Shi‐Bin Wang, Jie Zhang, Jianbang Chen, Peng Han, Na Lei, Xuchu Huang

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  17. Linear π-conjugated units of the D ∞h point group as superior ultraviolet birefringent units

    Physical Chemistry Chemical Physics · 2023-01-01

    Rong Yang, Abudukadi Tudi, Yu Dang, Kewang Zhang, Hongsheng Shi

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  18. Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides

    Angewandte Chemie · 2023-02-20

    Dongdong Chu, Yi Huang, Congwei Xie, Evgenii Tikhonov, Ivan A. Kruglov, Guangmao Li, Shilie Pan, Zhihua Yang

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  19. Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides

    Angewandte Chemie International Edition · 2023-02-20

    Dongdong Chu, Yi Huang, Congwei Xie, Evgenii Tikhonov, Ivan A. Kruglov, Guangmao Li, Shilie Pan, Zhihua Yang

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  20. Na2BaB12O18F4: A Mixed Alkali/Alkaline-Earth Metal Fluorooxoborate with Two Unprecedented Interpenetrating Three-Dimensional B–O/F Anionic Networks and a Short Ultraviolet Cutoff Edge

    Inorganic Chemistry · 2023-03-16

    Tuohetijiang Baiheti, Abudukadi Tudi, Minqiang Gai, Xuping Wang, Shujuan Han

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  21. Nonlinear optical crystals KPb3(3-C5H4NCOO)2Br5 and KPb3(3-C5H4NCOO)2Cl3Br2 with new Pb-centered nitrogen-halide polyhedrons obtained by the halide anionic substitution

    Journal of Alloys and Compounds · 2023-04-05

    Wen-Xiu Bao, Ziqi Zhou, Xiangyu Zhang, Ruibiao Fu, Hong‐Xin Tang, Zuju Ma, Xintao Wu

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  22. Theoretical Prediction‐Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS3

    Advanced Optical Materials · 2023-05-05

    Yihan Yun, Mengfan Wu, Congwei Xie, Zhihua Yang, Guangmao Li, Shilie Pan

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  23. Large sliding regulation in van der waals layered nonlinear optical ternary chalcogenides

    npj Computational Materials · 2023-09-22

    Qingchen Wu, Lei Kang, Jian Peng Wu, Zheshuai Lin

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  24. A Machine Learning Study on High Thermal Conductivity Assisted to Discover Chalcogenides with Balanced Infrared Nonlinear Optical Performance

    Advanced Materials · 2023-11-06

    Qingchen Wu, Lei Kang, Zheshuai Lin

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  25. A I B 3 II C 2 III Q 6 VI X VII : A Thioborate Halide Family for Developing Wide Bandgap Infrared Nonlinear Materials by Coupling Planar [BS 3 ] and Polycations

    Small · 2023-11-27

    Jiazheng Zhou, Ketian Hou, Yu Chu, Zhihua Yang, Junjie Li, Shilie Pan

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  26. “One stone two birds” design of borates featuring edge-sharing [BO 4 ] and different B–O configurations in one structure utilizing covalent tetrahedra

    Journal of Materials Chemistry C · 2024-01-01

    Haoran Wang, Jiahao Jiao, Abudukadi Tudi, Shilie Pan, Min Zhang

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  27. Rare-earth-based chalcogenides and their derivatives: an encouraging IR nonlinear optical material candidate

    Chemical Science · 2024-01-01

    Ping Feng, Jiaxiang Zhang, Mao‐Yin Ran, Xin‐Tao Wu, Hua Lin, Qi‐Long Zhu

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  28. 新型深紫外非线性光学晶体研究进展（特邀）

    Laser & Optoelectronics Progress · 2024-01-01

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  29. Toward the ultraviolet (UV) or deep-UV nonlinear optical crystals: The combination of π-conjugated planar [XY3] and tetrahedral [XY4]

    Coordination Chemistry Reviews · 2024-02-02

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  30. A perspective on deep-ultraviolet nonlinear optical materials

    Journal of Applied Physics · 2024-03-28

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  31. Machine-learning accelerated prediction of two-dimensional conventional superconductors

    Materials Horizons · 2025-01-01

    Thalis H. B. da Silva, Théo Cavignac, Tiago F. T. Cerqueira, Hai‐Chen Wang, Miguel A. L. Marques

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  32. 层状结构深紫外非线性光学晶体研究进展（特邀）

    Chinese Journal of Lasers · 2025-01-01

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  33. 新型非线性光学晶体和双折射晶体的研究进展（特邀）

    Chinese Journal of Lasers · 2025-01-01

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  34. CsLa(SO 4 ) 2 : A Lanthanum Sulfate Crystal for Nonlinear Optical Applications

    Inorganic Chemistry · 2025-05-23

    Lehui Liu, Feifei Yuan, Yisheng Huang, Lizhen Zhang, Zhoubin Lin

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  35. NH4B5O7(OH)2 and CsRbB10O14(OH)4·H2O: Two Hydroxyborates Feature Significant Optical Anisotropy and Contain 1∞[B5O7(OH)2] Chains

    Inorganic Chemistry · 2025-07-17

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  36. First-principles study on the role of Ti, V, and Sc catalysts in enhancing the catalytic effects of boron oxide monolayer for efficient Lithium-selenium batteries

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  37. Two-dimensional graphene-like BeO sheet: a promising deep-ultraviolet nonlinear optical material with strong and highly tunable second harmonic generation

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  39. Computational design of new DUV NLO fluorooxoborates with [BO 3 ] : [BO 3 F] = 2 : 1 via an anionic framework dimensionality-fixed strategy

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  40. Probing structural trends in neutral boron oxide clusters by potassium-tagged infrared photodissociation spectroscopy

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  41. Geometric Dilution and Electronic Confinement: Origin and Design of Giant Optical Anisotropy in Crystals with Layered Features

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  42. Toward the vacuum-ultraviolet frontier in nonlinear optical frequency conversion: phase-matching mechanisms across dimensions and architectures

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  43. Borophosphate-based second-order nonlinear optical materials: Advances in structural diversity and optical performance

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