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RESEARCH PAPER · ACS Applied Materials & Interfaces · 2020

Key Factors Controlling the Large Second Harmonic Generation in Nonlinear Optical Materials

Xiyue Cheng, Zhenhua Li, Xintao Wu, Maochun Hong, Myung‐Hwan Whangbo, Shuiquan Deng

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Key Factors Controlling the Large Second Harmonic Generation in Nonlinear Optical MaterialsOriginalSecond harmonic generation responses of KH 2 PO 4 : importance of K and breaking down of Kleinman symmetry49The partition principles for atomic-scale structures and their physical properties: application to the nonlinear optical crystal material KBe 2 BO 3 F 210Physical Properties of Molecules and Condensed Materials Governed by Onsite Repulsion, Spin-Orbit Coupling and Polarizability of Their Constituent Atoms5Two Mixed-Anion Units of [GeOSe3] and [GeO3S] Originating from Partial Isovalent Anion Substitution and Inducing Moderate Second Harmonic Generation Response and Large Birefringence55Borates: A Rich Source for Optical Materials1089La 6 Cd 0.75 Ga 2 Q 11.5 Cl 2.5 (Q = S and Se): two new nonlinear optical chalcohalides with a large laser-induced damage threshold15Three-in-One Strategy Constructing a Series of Hybrid Tetrahedral Motif-Based Selenides with Balanced Second-Order Nonlinear Optical Performance12Series of Luminescent Lanthanide MOFs with Regular SHG Performance29Exciton-driven linear and nonlinear optical responses in metal monoxide monolayers MO ( M=Mg ,Ca,Cd) from first-principles calculations8Structure and Origin of the Second-Harmonic Generation Response of Nonlinear Optical Material Sr2Be2B2O713Engineering of small molecular organic nanoparticles for mitochondria-targeted mild photothermal therapy of malignant breast cancers25Material research from the viewpoint of functional motifs103Negative Second Harmonic Response of Sn4+in the Fresnoite Oxysulfide Ba2SnSSi2O720The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation8The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation1BaSb(H2PO2)3Cl2: An excellent UV nonlinear optical hypophosphite exhibiting strong second-harmonic generation response32Phase Competition and Strong SHG Responses of the Li2MIIMIVSe4 Family: Atom Response Theory Predictions versus Experimental Results24Partial substitution induced structural transformation and enhanced nonlinear optical properties of Na2GaxIn6-xSe10 (x = 3, 3.76)23Electro-optic effects of lithium borate crystals studied by first-principles method6Tbbo3-Scbo3 Phase Diagram and Up to 69% of Quantum Yield Luminescence in the Solid Solution0Probing interfaces and non-centrosymmetry using SHG: a short study guide0Mixed Organic Cation in Chiral Two-Dimensional Organic–Inorganic Hybrid Metal Halides─An Ab Initio Study of Nonlinear Optical (NLO) Properties9Green photoluminescence in TbxSc1-xBO3 solid solution1Luminescence Properties of Solid-Solutions in Sr3B2O6–YbBO3 System1Evaluation of microscopic origins of optical responses: based on rigorous atomic space tessellating6Insight into the Origin of Second Harmonic Generation and Rational Design in the Metal Halide Borates7Redistribution of rare-earth dopants (Eu, Dy, Ho, Er, Tm, Yb) in LaSc3(BO3)4 structure and influence on optical properties6Second-Harmonic Generation Response in Nitridophosphates MP2N4 (M = Ge, Sn, Pb) and the Role of Stereochemically Active Lone Pairs6DFT exploration of the solvent-dependent electronic and nonlinear optical properties of naphthyridine-stilbene dyads1Variability of a Non‐Centrosymmetric Tecto‐Borosulfate: Introduction of Various Molecular Cations into BiX[B(SO 4 ) 2 ] 4 (X = H 3 O + , NO 2 + , NH 4 + , NO + )5Position- and quantity-dependent modulation of acceptor in porphyrin-based nanohoops: Strengthening charge transfer and nonlinear optical properties1Origin of Large Second-Harmonic Generation in Nonpolar Molybdenum Tellurite Compounds0Atom-Response-Theory-Guided Design of Chiral Niobium Halides with both a Large Nonlinear Coefficient and Strong Chiroptical Nonlinearity3Halogen Engineering and Orbital Origins of Large Second-Harmonic Generation in Organic–Inorganic Hybrid Metal Halides2(C 5 H 7 N 2 ) (C 8 H 4 O 4 ) PbBr: Jahn–Teller Distortion‐Induced Tilting of π‐Conjugated Planes Resolving the Second‐Order Polarizability–Structural Anisotropy Conflicts13(C 5 H 7 N 2 ) (C 8 H 4 O 4 ) PbBr: Jahn–Teller Distortion‐Induced Tilting of π‐Conjugated Planes Resolving the Second‐Order Polarizability–Structural Anisotropy Conflicts1Spin-Resolved Second-Harmonic Generation from Europium 4f/5d States in a Weakly Stabilized Metastable Polymorph of Eu 2 P 2 S 60

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  1. Second harmonic generation responses of KH 2 PO 4 : importance of K and breaking down of Kleinman symmetry

    RSC Advances · 2020-01-01

    Minghao Jia, Xiyue Cheng, Myung‐Hwan Whangbo, Maochun Hong, Shuiquan Deng

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  2. The partition principles for atomic-scale structures and their physical properties: application to the nonlinear optical crystal material KBe 2 BO 3 F 2

    Physical Chemistry Chemical Physics · 2020-01-01

    Zewen Cai, Xiyue Cheng, Myung‐Hwan Whangbo, Maochun Hong, Shuiquan Deng

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  3. Physical Properties of Molecules and Condensed Materials Governed by Onsite Repulsion, Spin-Orbit Coupling and Polarizability of Their Constituent Atoms

    Molecules · 2020-02-16

    Paul A. Maggard, Xiyue Cheng, Shuiquan Deng, Myung‐Hwan Whangbo

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  4. Two Mixed-Anion Units of [GeOSe3] and [GeO3S] Originating from Partial Isovalent Anion Substitution and Inducing Moderate Second Harmonic Generation Response and Large Birefringence

    Inorganic Chemistry · 2020-10-26

    Wenhao Xing, Pan Fang, Naizheng Wang, Zhuang Li, Zheshuai Lin, Jiyong Yao, Wenlong Yin, Bin Kang

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  5. Borates: A Rich Source for Optical Materials

    Chemical Reviews · 2020-12-14

    Miriding Mutailipu, Kenneth Reinhard Poeppelmeier, Shilie Pan

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  6. La 6 Cd 0.75 Ga 2 Q 11.5 Cl 2.5 (Q = S and Se): two new nonlinear optical chalcohalides with a large laser-induced damage threshold

    CrystEngComm · 2021-01-01

    Feng Lin, Mengjia Luo, Ruiqi Wang, Xiangli Che, Fuqiang Huang

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  7. Three-in-One Strategy Constructing a Series of Hybrid Tetrahedral Motif-Based Selenides with Balanced Second-Order Nonlinear Optical Performance

    Inorganic Chemistry · 2021-04-15

    Xiaohui Li, Wen‐Dong Yao, Yu-Long Wei, Sheng‐Ping Guo

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  8. Series of Luminescent Lanthanide MOFs with Regular SHG Performance

    Inorganic Chemistry · 2021-04-26

    Yating Wan, Jie Wang, Hua Shu, Benyuan Cheng, Zhiyu He, Peipei Wang, Tifeng Xia

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  9. Exciton-driven linear and nonlinear optical responses in metal monoxide monolayers MO ( M=Mg ,Ca,Cd) from first-principles calculations

    Physical Review Materials · 2021-07-22

    Yi-min Ding, Xiaomin Nie, Youyong Li

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  10. Structure and Origin of the Second-Harmonic Generation Response of Nonlinear Optical Material Sr2Be2B2O7

    The Journal of Physical Chemistry Letters · 2021-11-17

    Xiyue Cheng, Yueping Zhang, Lijuan Liu, Xiaoyang Wang, Myung‐Hwan Whangbo, Jing Chie Lin, Shuiquan Deng

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  11. Engineering of small molecular organic nanoparticles for mitochondria-targeted mild photothermal therapy of malignant breast cancers

    Biomaterials Science · 2022-01-01

    Qinglian Hu, Chao He, Zhuoting Lu, Ying He, Hui Xie, Jingyu Li, Zhengwei Fu, Bing Guo

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  12. Material research from the viewpoint of functional motifs

    National Science Review · 2022-02-10

    Xiao‐Ming Jiang, Shuiquan Deng, Myung‐Hwan Whangbo, Guo‐Cong Guo

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  13. Negative Second Harmonic Response of Sn4+in the Fresnoite Oxysulfide Ba2SnSSi2O7

    Chemistry of Materials · 2022-05-05

    Batoul Almoussawi, Wen‐Dong Yao, Sheng‐Ping Guo, Myung‐Hwan Whangbo, Valérie Dupray, Simon Clevers, Shuiquan Deng, Houria Kabbour

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  14. The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation

    Angewandte Chemie International Edition · 2022-09-10

    Zhenhua Li, Anmin Zhang, Hong‐Gang Luo

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  15. The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation

    Angewandte Chemie · 2022-09-10

    Zhenhua Li, Anmin Zhang, Hong‐Gang Luo

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  16. BaSb(H2PO2)3Cl2: An excellent UV nonlinear optical hypophosphite exhibiting strong second-harmonic generation response

    Materials Today Physics · 2022-10-05

    Y. Long, X. Dong, Lilian Huang, Hongmei Zeng, Zhien Lin, Liujiang Zhou, Guangtian Zou

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  17. Phase Competition and Strong SHG Responses of the Li2MIIMIVSe4 Family: Atom Response Theory Predictions versus Experimental Results

    Chemistry of Materials · 2023-01-24

    Wen‐Dong Yao, Xiyue Cheng, Sheng‐Ping Guo, Myung‐Hwan Whangbo, Bohan Ding, Shuiquan Deng

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  18. Partial substitution induced structural transformation and enhanced nonlinear optical properties of Na2GaxIn6-xSe10 (x = 3, 3.76)

    Materials Today Physics · 2023-02-13

    Jun Li, Wen‐Dong Yao, Jia-Nuo Li, Xiaohui Li, Wenlong Liu, Sheng‐Ping Guo

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  19. Electro-optic effects of lithium borate crystals studied by first-principles method

    Journal of Crystal Growth · 2023-11-14

    Rukang K. Li

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  20. Tbbo3-Scbo3 Phase Diagram and Up to 69% of Quantum Yield Luminescence in the Solid Solution

    SSRN Electronic Journal · 2024-01-01

    Alexander E. Kokh, Artem B. Kuznetsov, В. А. Светличный, Mariana I. Rakhmanova, A.O. Klimov, К. А. Кох

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  21. Probing interfaces and non-centrosymmetry using SHG: a short study guide

    SciEnggJ · 2024-05-20

    Imee Su Martinez, A. Lee

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  22. Mixed Organic Cation in Chiral Two-Dimensional Organic–Inorganic Hybrid Metal Halides─An Ab Initio Study of Nonlinear Optical (NLO) Properties

    The Journal of Physical Chemistry C · 2024-06-27

    Xiyue Cheng, S. Muthukrishnan, Hanxiang Mi, Shuiquan Deng, Goncagül Serdaroğlu, Ravindran Vidya, Alessandro Stroppa

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  23. Green photoluminescence in TbxSc1-xBO3 solid solution

    Journal of Luminescence · 2024-07-03

    Aleksander E. Kokh, A.E. Kokh, Artem B. Kuznetsov, В. А. Светличный, М. И. Рахманова, A.O. Klimov, К. А. Кох

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  24. Luminescence Properties of Solid-Solutions in Sr3B2O6–YbBO3 System

    Journal of Structural Chemistry · 2024-08-01

    Artem B. Kuznetsov, Ammar Y. Jamous, В. А. Светличный, Vyacheslav S. Shevchenko, Alexander E. Kokh, Yu. М. Andreev, К. А. Кох

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  25. Evaluation of microscopic origins of optical responses: based on rigorous atomic space tessellating

    Journal of Materials Chemistry C · 2024-12-20

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  26. Insight into the Origin of Second Harmonic Generation and Rational Design in the Metal Halide Borates

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    Bohan Ding, Xiyue Cheng, Hanxiang Mi, Juergen Koehler, Qun Yang, Tingting Yang, Shuiquan Deng

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  27. Redistribution of rare-earth dopants (Eu, Dy, Ho, Er, Tm, Yb) in LaSc3(BO3)4 structure and influence on optical properties

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  28. Second-Harmonic Generation Response in Nitridophosphates MP2N4 (M = Ge, Sn, Pb) and the Role of Stereochemically Active Lone Pairs

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    Xiyue Cheng, Victor Trinquet, Bohan Ding, Gian‐Marco Rignanese, Xavier Gonze, Shuiquan Deng

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  29. DFT exploration of the solvent-dependent electronic and nonlinear optical properties of naphthyridine-stilbene dyads

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  30. Variability of a Non‐Centrosymmetric Tecto‐Borosulfate: Introduction of Various Molecular Cations into BiX[B(SO 4 ) 2 ] 4 (X = H 3 O + , NO 2 + , NH 4 + , NO + )

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    Erich Turgunbajew, Matthias Hämmer, Lkhamsuren Bayarjargal, Florian Pielnhofer, Henning A. Höppe

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  31. Position- and quantity-dependent modulation of acceptor in porphyrin-based nanohoops: Strengthening charge transfer and nonlinear optical properties

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  32. Origin of Large Second-Harmonic Generation in Nonpolar Molybdenum Tellurite Compounds

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    Z. F. Li, Xiyue Cheng, Qian Xu, Xiu Wang, Guoliang Liu, Shuiquan Deng

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  33. Atom-Response-Theory-Guided Design of Chiral Niobium Halides with both a Large Nonlinear Coefficient and Strong Chiroptical Nonlinearity

    Nano Letters · 2026-02-27

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  34. Halogen Engineering and Orbital Origins of Large Second-Harmonic Generation in Organic–Inorganic Hybrid Metal Halides

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  35. (C 5 H 7 N 2 ) (C 8 H 4 O 4 ) PbBr: Jahn–Teller Distortion‐Induced Tilting of π‐Conjugated Planes Resolving the Second‐Order Polarizability–Structural Anisotropy Conflicts

    Angewandte Chemie International Edition · 2026-03-28

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  36. (C 5 H 7 N 2 ) (C 8 H 4 O 4 ) PbBr: Jahn–Teller Distortion‐Induced Tilting of π‐Conjugated Planes Resolving the Second‐Order Polarizability–Structural Anisotropy Conflicts

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  37. Spin-Resolved Second-Harmonic Generation from Europium 4f/5d States in a Weakly Stabilized Metastable Polymorph of Eu 2 P 2 S 6

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