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RESEARCH PAPER · Accounts of Chemical Research · 2019

First-Principles Design and Simulations Promote the Development of Nonlinear Optical Crystals

Lei Kang, Fei Liang, Xingxing Jiang, Zheshuai Lin, Chuangtian Chen

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First-Principles Design and Simulations Promote the Development of Nonlinear Optical CrystalsOriginalBi 4 O(I 3 O 10 )(IO 3 ) 3 (SeO 4 ): trimeric condensation of IO 4 3− monomers into the I 3 O 10 5− polymeric anion observed in a three-component mixed-anion NLO material20Coordinated regulation on critical physiochemical performances activated from mixed tetrahedral anionic ligands in new series of Sr 6 A 4 M 4 S 16 (A = Ag, Cu; M = Ge, Sn) nonlinear optical materials28Gd(NO 3 )(Se 2 O 5 )·3H 2 O: a nitrate–selenite nonlinear optical material with a short ultraviolet cutoff edge28Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook145Nonlinear optical ASnX (A = Na, H; X = N, P) nanosheets with divalent tin lone electron pair effect by first-principles design12Salt-inclusion chalcogenides: an emerging class of IR nonlinear optical materials54Two new ammonium/alkali-rare earth metal difluorophosphates ALa(PO 2 F 2 ) 4 (A = NH 4 and K) with moderate birefringence and short cutoff edges26Infrared Nonlinear Optical Polymorphs α- and β-SrCu 2 SnS 4 Exhibiting Large Second Harmonic Generation Responses with Requisite Phase-Matching Behavior44KInSi1.32Sn0.68Se6: An Infrared Nonlinear Optical Material Containing Three Types of Tetrahedral Units19HgCuPS4: An Exceptional Infrared Nonlinear Optical Material with Defect Diamond-like Structure145A review on phase transition and structure-performance relationship of second-order nonlinear optical polymorphs107[ABa2Cl][Ga4S8] (A = Rb, Cs): Wide-Spectrum Nonlinear Optical Materials Obtained by Polycation-Substitution-Induced Nonlinear Optical (NLO)-Functional Motif Ordering269Deep-ultraviolet nonlinear optical crystals by design: A computer-aided modeling blueprint from first principles45Inherent laws between tetrahedral arrangement pattern and optical performance in tetrahedron-based mid-infrared nonlinear optical materials130Realizing Deep-Ultraviolet Second Harmonic Generation by First-Principles-Guided Materials Exploration in Hydroxyborates111Anionic Aliovalent Substitution from Structure Models of ZnS: Novel Defect Diamond‐like Halopnictide Infrared Nonlinear Optical Materials with Wide Band Gaps and Large SHG Effects78Anionic Aliovalent Substitution from Structure Models of ZnS: Novel Defect Diamond‐like Halopnictide Infrared Nonlinear Optical Materials with Wide Band Gaps and Large SHG Effects19From Ag2Zr(IO3)6 to LaZr(IO3)5F2: A Case of Constructing Wide‐band‐gap Birefringent Materials through Chemical Cosubstitution11Layered oxide B2S2O9 with a deep-ultraviolet band gap and a strong and robust second-harmonic generation32Predicting Berborite as Potential Deep-Ultraviolet Nonlinear Optical Crystal from First Principles29Nonlinear Optical Oxythiophosphate Approaching the Good Balance with Wide Ultraviolet Transparency, Strong Second Harmonic Effect, and Large Birefringence92Nonlinear Optical Oxythiophosphate Approaching the Good Balance with Wide Ultraviolet Transparency, Strong Second Harmonic Effect, and Large Birefringence13Recent Achievements in Lone-Pair Cation-Based Infrared Second-Order Nonlinear Optical Materials95Synergism of multiple functional chromophores significantly enhancing the birefringence in layered non-centrosymmetric chalcohalides20A 3 Mn 2 Sb 3 S 8 (A = K and Rb): a new type of multifunctional infrared nonlinear optical material based on unique three-dimensional open frameworks53Aliovalent-cation-substitution-induced structure transformation: a new path toward high-performance IR nonlinear optical materials47Ba 4 Ca(B 2 O 5 ) 2 F 2 : π-conjugation of B 2 O 5 in the planar pentagonal layer achieving large second harmonic generation of pyro -borate34Balanced infrared nonlinear optical performance achieved by modulating the covalency and ionicity distributions in the electron localization function map42Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41Enhanced birefringence and suppressed second harmonic generation response mechanism in nonlinear optical materials via structural fine-tuning9First chiral fluorinated lead vanadate selenite Pb 2 (V 2 O 4 F)(VO 2 )(SeO 3 ) 3 with five asymmetric motifs and large optical properties24From [B 6 O 13 ] 8− to [GaB 5 O 13 ] 8− to [Ga{B 5 O 9 (OH)}{BO(OH) 2 }] 2− : synthesis, structure and nonlinear optical properties of new metal borates10M 6 PS 5 X (M = Ag, Cu; X = Cl, Br) chalcohalides exhibiting strong nonlinear optical responses and high laser damage resistances9Recent progress in oxychalcogenides as IR nonlinear optical materials79A comprehensive survey on nonlinear optical phosphates: Role of multicoordinate groups106Aggregation‐induced emission materials for nonlinear optics86HABS‐Silicate Controlled Synthesis of Worm‐Like Calcite via Orientated Attachment4Regulating Guanidinium-Based Hybrid Materials for Ultraviolet Nonlinear Optical Applications by Hybrid Strength and Hybrid Pattern26Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance43Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance6Discovery of NLO Semiorganic (C 5 H 6 ON) + (H 2 PO 4 ) − : Dipole Moment Modulation and Superior Synergy in Solar-Blind UV Region270A Deep‐UV Nonlinear Optical Borosulfate with Incommensurate Modulations71A Deep‐UV Nonlinear Optical Borosulfate with Incommensurate Modulations13Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra137LiZn(OH)CO3: A Deep‐Ultraviolet Nonlinear Optical Hydroxycarbonate Designed from a Diamond‐like Structure180LiZn(OH)CO3: A Deep‐Ultraviolet Nonlinear Optical Hydroxycarbonate Designed from a Diamond‐like Structure10UV Solar‐Blind‐Region Phase‐Matchable Optical Nonlinearity and Anisotropy in a π‐Conjugated Cation‐Containing Phosphate196UV Solar‐Blind‐Region Phase‐Matchable Optical Nonlinearity and Anisotropy in a π‐Conjugated Cation‐Containing Phosphate28Cyanurates consisting of intrinsic planar π-conjugated 6-membered rings: An emerging source of optical functional materials111Review of NLOphoric azo dyes – Developments in hyperpolarizabilities in last two decades89Polar polymorphism: β-Ca2[B5O8(OH)]2[B(OH)3]·H2O—synthesis, structure and nonlinear optical property11Alloy Engineering of a Polar (Si,Ge)2N2O System for Controllable Second Harmonic Performance7Second harmonic generation of MoSi2N4 -type layers28“Dividing and Conquering” and “Caching” in Molecular Modeling10Deep‐Ultraviolet Nonlinear‐Optical van‐der‐Waals Beryllium Borates**6Hierarchical molecular design of high-performance infrared nonlinear Ag2HgI4 material by defect engineering strategy128Analyzing integrated π…π, C H…π and hydrogen bonding interactions in N, N-Dimethyl-4-aminopyridinium benzilate6From Centrosymmetry to Noncentrosymmetry: Tailoring the Structural Arrangements of Carbonates with Strong Nonlinear Optical Response through Partial Anion Substitution33High-Performance Second-Harmonic-Generation (SHG) Materials: New Developments and New Strategies323Structure-performance relationship in tri-coordinated nonlinear optical materials toward optimal second harmonic generation and phase matching31LiB2O3F: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Designed Based on a Boron-Rich Strategy61Centrosymmetric or Noncentrosymmetric? Transition Metals Talking in K 2 TGe 3 S 8 (T = Co, Fe)25Mg 2 In 3 Si 2 P 7 : A Quaternary Diamond-like Phosphide Infrared Nonlinear Optical Material Derived from ZnGeP 2130[Ag(NH 3 ) 2 ] 2 SO 4 : A Strategy for the Coordination of Cationic Moieties to Design Nonlinear Optical Materials**6Recent advances in nonlinear optical rare earth structures63[Ag(NH3)2]2SO4: A Strategy for the Coordination of Cationic Moieties to Design Nonlinear Optical Materials**85A review of the structural diversity of [P x S y ] n − motifs and their potential application prospects in metal thiophosphates21Li 4 MgGe 2 S 7 : The First Alkali and Alkaline‐Earth Diamond‐Like Infrared Nonlinear Optical Material with Exceptional Large Band Gap213Li4MgGe2S7: The First Alkali and Alkaline‐Earth Diamond‐Like Infrared Nonlinear Optical Material with Exceptional Large Band Gap15Heterobimetallic Cluster‐Based Coordination Polymers: Assembly, Structures and Third‐Order Nonlinear Optical Properties4Stepwise Li Substitution Induced Structure Evolution and Improved Nonlinear Optical Performance for Diamond-like Sulfides28The Rise of Infrared Nonlinear Optical Pnictides: Advances and Outlooks36Novel van der Waals Deep‐UV Nonlinear Optical Materials3Noncentrosymmetric Rb3(COOH)3(H3BO3)2 vs Centrosymmetric Cs3(COOH)3(H3BO3)214Laser-induced color centers in crystals39Tourmaline with ultraviolet optical nonlinearity: Emergent material discovery from mineral5La 3 Ga 3 Ge 2 S 3 O 10 : An Ultraviolet Nonlinear Optical Oxysulfide Designed by Anion‐Directed Band Gap Engineering63La3Ga3Ge2S3O10: An Ultraviolet Nonlinear Optical Oxysulfide Designed by Anion‐Directed Band Gap Engineering18Syntheses, Structures and Properties of Alkali and Alkaline Earth Metal Diamond-Like Compounds Li2MgMSe4 (M = Ge, Sn)12Structure Tuning, Strong Second Harmonic Generation Response, and High Optical Stability of the Polar Semiconductors Na1–xKxAsQ234Superior Infrared Nonlinear Optical Performance Achieved by Synergetic Functional Motif and Vacancy Site Modulations48Ca3(TeO3)2(MO4) (M = Mo, W): Mid-Infrared Nonlinear Optical Tellurates with Ultrawide Transparency Ranges and Superhigh Laser-Induced Damage Thresholds46Machine Learning with Multilevel Descriptors for Screening of Inorganic Nonlinear Optical Crystals35β-BaGa 4 Se 7 : a promising IR nonlinear optical crystal designed by predictable structural rearrangement46Complex coordinated functional groups: A great genes for nonlinear optical materials64Hg-based chalcogenides: An intriguing class of infrared nonlinear optical materials128A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials92Investigations on the Synthesis, Crystal Structure, Linear- and Nonlinear-Optical Properties of the Zinc Germanate Rb2ZnGe2O627Recent Development of Non-π-Conjugated Deep Ultraviolet Nonlinear Optical Materials106Phase Matchability Transformation in the Infrared Nonlinear Optical Materials with Diamond‐Like Frameworks63Rational combination of multiple structural groups on regulating nonlinear optical property in hexagonal Ln3MGeS7 polar crystals10A 2 P 2 S 6 (A = Ba and Pb): a good platform to study the polymorph effect and lone pair effect to form an acentric structure28Ba 4 Ag 5 (IO 3 ) 6 (I 3 O 8 ) 3 (I 4 O 11 ) 2 : a nonlinear optical crystal containing two types of polyiodate anions16Broad transparency and wide band gap achieved in a magnetic infrared nonlinear optical chalcogenide by suppressing d–d transitions41From oxides to oxysulfides: the mixed-anion GeS 3 O unit induces huge improvement in the nonlinear optical effect and optical anisotropy for potential nonlinear optical materials19Halogen regulation triggers structural transformation from centrosymmetric to noncentrosymmetric switches in tin phosphate halides Sn 2 PO 4 X (X = F, Cl)47K 2 S 4 O 6 : improving birefringence and nonlinear optical properties with the [O 3 S–S–S–SO 3 ] 2− group5KLi 2 CO 3 F: a beryllium-free KBBF-type deep-UV carbonate with an enhanced interlayer interaction and large birefringence20Na 3 B 6 O 10 (HCOO): an ultraviolet nonlinear optical sodium borate-formate33Synergistic effect of 2 [V 2 P 2 O 14 ] ∞ layers and hydrogen bonds inducing large birefringence in M(VO) 2 (PO 4 ) 2 ·4H 2 O (M = Ca, Sr, Ba) systems4Thermally-driven unusual dual SHG switching with wide SHG-active steps triggered by inverse symmetry breaking45Wide bandgaps and strong SHG responses of hetero-oxyfluorides by dual-fluorination-directed bandgap engineering28Two Nonlinear Optical Thiophosphates Cu 5 Hg 0.5 P 2 S 8 and AgHg 3 PS 6 Activated by Their Tetrahedra-Stacking Architecture12SrZnSnSe4: A quaternary selenide with large second harmonic generation and birefringence39Ba6(CuxZy)Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties12The dependence of crystal structure and ultraviolet nonlinear optical property of KBe2BO3F2 by density functional theory and π-conjugate confinement2Sliding Modulation in Nonlinear Optical Effect in Two-Dimensional van der Waals Cu2MoS413Ba2B10O16(OH)2·(H3BO3)(H2O): A Possible Deep-Ultraviolet Nonlinear-Optical Barium Borate36Strong Nonlinearity Induced by Coaxial Alignment of Polar Chain and Dense [BO3] Units in CaZn2(BO3)212Strong Nonlinearity Induced by Coaxial Alignment of Polar Chain and Dense [BO3] Units in CaZn2(BO3)2212Ti0.85Eu3SiS7: The rare-earth/Ti based quaternary sulfide containing two variable valence elements4NaGa3Se5: An Infrared Nonlinear Optical Material with Balanced Performance Contributed by Complex {[Ga3Se5]−}∞ Anionic Network14SrZnGeS 4 : A Dual‐Waveband Nonlinear Optical Material with a Transparency Spanning UV/Vis and Far‐IR Spectral Regions88SrZnGeS4: A Dual‐Waveband Nonlinear Optical Material with a Transparency Spanning UV/Vis and Far‐IR Spectral Regions12Mid-Infrared Nonlinear Optical Halides with Diamond-like Structures: A Theoretical and Experimental Study43Ba2MAsQ5 (Q = S and Se) Family of Polar Structures with Large Second Harmonic Generation and Phase Matchability23BaSi7P10 and SrSi7P10: Two Infrared Nonlinear Optical Phosphides with T2 Supertetrahedra Exhibiting Strong Second‐Harmonic Generation Effects22Eu 2 P 2 S 6 : The First Rare‐Earth Chalcogenophosphate Exhibiting Large Second‐Harmonic Generation Response and High Laser‐Induced Damage Threshold143Eu2P2S6: The First Rare‐Earth Chalcogenophosphate Exhibiting Large Second‐Harmonic Generation Response and High Laser‐Induced Damage Threshold7AgGaSe2-Inspired Nonlinear Optical Materials: Tetrel Selenides of Alkali Metals and Mercury34Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery181Additive‐Triggered Polar Polymorph Formation: β‐Sc(IO 3 ) 3 , a Promising Next‐Generation Mid‐Infrared Nonlinear Optical Material42Additive‐Triggered Polar Polymorph Formation: β‐Sc(IO3)3, a Promising Next‐Generation Mid‐Infrared Nonlinear Optical Material3Second-Harmonic-Generation Effect and Giant Optical Birefringence in the Weyl Material CaAgAs6From Phosphate Fluoride to Fluorophosphate: Design of Novel Ultraviolet/Deep-Ultraviolet Nonlinear Optical Materials for BePO3F with Optical Property Enhancement34Prediction of metasurface spectral response based on a deep neural network25Isoreticular Design of KTiOPO 4 -Like Deep-Ultraviolet Transparent Materials Exhibiting Strong Second-Harmonic Generation68Characterizations and Nonlinear-Optical Properties of Pentanary Transition-Metal Oxysulfide Sr2CoGe2OS626Mid-infrared nonlinear optical heptachlorodigallate AGa2Cl7 (A = Ga+, In+) with a unique second harmonic generation mechanism induced by monovalent cations17Perfectly Encoding π‐Conjugated Anions in the RE5(C3N3O3)(OH)12 (RE=Y, Yb, Lu) Family with Strong Second Harmonic Generation Response and Balanced Birefringence91Perfectly Encoding π‐Conjugated Anions in the RE5(C3N3O3)(OH)12 (RE=Y, Yb, Lu) Family with Strong Second Harmonic Generation Response and Balanced Birefringence18Local Polarity-Induced Assembly of Second-Order Nonlinear Optical Materials128Rational design of an organic–inorganic hybrid with Schiff base cations for an efficient quadratic nonlinear optical switch15Ag-based chalcogenides and derivatives as promising infrared nonlinear optical materials90AIn 3 Si 4 P 9 (A = Ca, Sr): quaternary phosphides with double-helix structures exhibiting high laser-induced damage thresholds19Effect of strain on the band structure and optical properties of Na2Bi2(SeO3)3F21d6versus d10, Which Is Better for Second Harmonic Generation Susceptibility? A Case Study of K2TGe3Ch8 (T = Fe, Cd; Ch = S, Se)18AgIn 5 Se 8 : a defect diamond-like non-linear optical selenide21An overview of Mg-based IR nonlinear optical materials22Compounds consisting of coplanar π-conjugated B3O6-typed structures: An emerging source of ultraviolet nonlinear optical materials20From H 12 C 4 N 2 CdI 4 to H 11 C 4 N 2 CdI 3 : a highly polarizable CdNI 3 tetrahedron induced a sharp enhancement of second harmonic generation response and birefringence50Low temperature molten salt synthesis of noncentrosymmetric (NH 4 ) 3 SbF 3 (NO 3 ) 3 and centrosymmetric (NH 4 ) 3 SbF 4 (NO 3 ) 234Nitrides: a promising class of nonlinear optical material candidates9Two non-centrosymmetric mixed alkali metal and alkaline earth metal scandium borate nonlinear optical materials with short ultraviolet cutoff edges14Visualizing the alignment of lone pair electrons in La 3 AsS 5 Br 2 and La 5 As 2 S 9 Cl 3 to form an acentric or centrosymmetric structure10Toward Large Second-Harmonic Generation and Deep-UV Transparency in Strongly Electropositive Transition Metal Sulfates112Structure and Characterization of K2Na3B2P3O13, a New Nonlinear Optical Borophosphate with One-Dimensional Chain Structure and Short Ultraviolet Cutoff Edge13SbI3·3S8: A Novel Promising Inorganic Adducts Crystal for Second Harmonic Generation5Noncentrosymmetric γ-Cs2I4O11 Obtained from IO4 Polyhedral Rearrangements in the Centrosymmetric β-Phase16Second harmonic generation in two-dimensional materials and its modulation methods0

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  1. Bi 4 O(I 3 O 10 )(IO 3 ) 3 (SeO 4 ): trimeric condensation of IO 4 3− monomers into the I 3 O 10 5− polymeric anion observed in a three-component mixed-anion NLO material

    Dalton Transactions · 2020-01-01

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  2. Coordinated regulation on critical physiochemical performances activated from mixed tetrahedral anionic ligands in new series of Sr 6 A 4 M 4 S 16 (A = Ag, Cu; M = Ge, Sn) nonlinear optical materials

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  3. Gd(NO 3 )(Se 2 O 5 )·3H 2 O: a nitrate–selenite nonlinear optical material with a short ultraviolet cutoff edge

    Dalton Transactions · 2020-01-01

    Chao Wu, Longhua Li, Lin Lin, Zhipeng Huang, Mark Graeme Humphrey, Chi Zhang

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  4. Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook

    Inorganic Chemistry Frontiers · 2020-01-01

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  5. Nonlinear optical ASnX (A = Na, H; X = N, P) nanosheets with divalent tin lone electron pair effect by first-principles design

    Nanoscale · 2020-01-01

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  6. Salt-inclusion chalcogenides: an emerging class of IR nonlinear optical materials

    Dalton Transactions · 2020-01-01

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  7. Two new ammonium/alkali-rare earth metal difluorophosphates ALa(PO 2 F 2 ) 4 (A = NH 4 and K) with moderate birefringence and short cutoff edges

    Dalton Transactions · 2020-01-01

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  8. Infrared Nonlinear Optical Polymorphs α- and β-SrCu 2 SnS 4 Exhibiting Large Second Harmonic Generation Responses with Requisite Phase-Matching Behavior

    Chemistry of Materials · 2020-01-21

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  9. KInSi1.32Sn0.68Se6: An Infrared Nonlinear Optical Material Containing Three Types of Tetrahedral Units

    Inorganic Chemistry · 2020-04-21

    Xiaohui Li, Yiting Chen, Huaiguo Xue, Sheng‐Ping Guo

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  10. HgCuPS4: An Exceptional Infrared Nonlinear Optical Material with Defect Diamond-like Structure

    Chemistry of Materials · 2020-04-24

    Mengyue Li, Zuju Ma, Bingxuan Li, Xin‐Tao Wu, Hua Lin, Qi‐Long Zhu

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  11. A review on phase transition and structure-performance relationship of second-order nonlinear optical polymorphs

    Coordination Chemistry Reviews · 2020-05-25

    Kui Wu, Ya Feng Yang, Lihua Gao

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  12. [ABa2Cl][Ga4S8] (A = Rb, Cs): Wide-Spectrum Nonlinear Optical Materials Obtained by Polycation-Substitution-Induced Nonlinear Optical (NLO)-Functional Motif Ordering

    Journal of the American Chemical Society · 2020-05-29

    Bin‐Wen Liu, Xiao‐Ming Jiang, Hui‐Yi Zeng, Guo‐Cong Guo

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  13. Deep-ultraviolet nonlinear optical crystals by design: A computer-aided modeling blueprint from first principles

    Science China Materials · 2020-06-04

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

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  15. Realizing Deep-Ultraviolet Second Harmonic Generation by First-Principles-Guided Materials Exploration in Hydroxyborates

    Journal of the American Chemical Society · 2020-08-05

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  16. Anionic Aliovalent Substitution from Structure Models of ZnS: Novel Defect Diamond‐like Halopnictide Infrared Nonlinear Optical Materials with Wide Band Gaps and Large SHG Effects

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  17. Anionic Aliovalent Substitution from Structure Models of ZnS: Novel Defect Diamond‐like Halopnictide Infrared Nonlinear Optical Materials with Wide Band Gaps and Large SHG Effects

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  18. From Ag2Zr(IO3)6 to LaZr(IO3)5F2: A Case of Constructing Wide‐band‐gap Birefringent Materials through Chemical Cosubstitution

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  19. Layered oxide B2S2O9 with a deep-ultraviolet band gap and a strong and robust second-harmonic generation

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

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  21. Nonlinear Optical Oxythiophosphate Approaching the Good Balance with Wide Ultraviolet Transparency, Strong Second Harmonic Effect, and Large Birefringence

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  22. Nonlinear Optical Oxythiophosphate Approaching the Good Balance with Wide Ultraviolet Transparency, Strong Second Harmonic Effect, and Large Birefringence

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  23. Recent Achievements in Lone-Pair Cation-Based Infrared Second-Order Nonlinear Optical Materials

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  24. Synergism of multiple functional chromophores significantly enhancing the birefringence in layered non-centrosymmetric chalcohalides

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  25. A 3 Mn 2 Sb 3 S 8 (A = K and Rb): a new type of multifunctional infrared nonlinear optical material based on unique three-dimensional open frameworks

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  26. Aliovalent-cation-substitution-induced structure transformation: a new path toward high-performance IR nonlinear optical materials

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  27. Ba 4 Ca(B 2 O 5 ) 2 F 2 : π-conjugation of B 2 O 5 in the planar pentagonal layer achieving large second harmonic generation of pyro -borate

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  28. Balanced infrared nonlinear optical performance achieved by modulating the covalency and ionicity distributions in the electron localization function map

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  29. Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials

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  30. Enhanced birefringence and suppressed second harmonic generation response mechanism in nonlinear optical materials via structural fine-tuning

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  31. First chiral fluorinated lead vanadate selenite Pb 2 (V 2 O 4 F)(VO 2 )(SeO 3 ) 3 with five asymmetric motifs and large optical properties

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  32. From [B 6 O 13 ] 8− to [GaB 5 O 13 ] 8− to [Ga{B 5 O 9 (OH)}{BO(OH) 2 }] 2− : synthesis, structure and nonlinear optical properties of new metal borates

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  33. M 6 PS 5 X (M = Ag, Cu; X = Cl, Br) chalcohalides exhibiting strong nonlinear optical responses and high laser damage resistances

    Dalton Transactions · 2021-01-01

    Lihua Gao, Xiaowen Wu, Daqing Yang, Xinyu Tian, Jingjing Xu, Bingbing Zhang, Kui Wu

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  34. Recent progress in oxychalcogenides as IR nonlinear optical materials

    Dalton Transactions · 2021-01-01

    Yang-Fang Shi, Wenbo Wei, Xin‐Tao Wu, Hua Lin, Qi‐Long Zhu

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  35. A comprehensive survey on nonlinear optical phosphates: Role of multicoordinate groups

    Coordination Chemistry Reviews · 2021-01-19

    Junhui Dang, Dajiang Mei, Yuandong Wu, Zheshuai Lin

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  36. Aggregation‐induced emission materials for nonlinear optics

    Aggregate · 2021-02-02

    Xiao Han, Fei Ge, Jialiang Xu, Xian‐He Bu

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  37. HABS‐Silicate Controlled Synthesis of Worm‐Like Calcite via Orientated Attachment

    ChemistrySelect · 2021-02-05

    Xiangbin Liu, Yanling Wang, Zaiqiang Ma, Wanfu Zhou, Xin Wang, Huajian Zhou, Xiaofeng Wang, Jun Wang, Weiguang Shi

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  38. Regulating Guanidinium-Based Hybrid Materials for Ultraviolet Nonlinear Optical Applications by Hybrid Strength and Hybrid Pattern

    Inorganic Chemistry · 2021-02-23

    Xiaomeng Liu, Lei Kang, Zheshuai Lin

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

    Angewandte Chemie International Edition · 2021-02-25

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

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

    Angewandte Chemie · 2021-02-25

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

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  41. Discovery of NLO Semiorganic (C 5 H 6 ON) + (H 2 PO 4 ) − : Dipole Moment Modulation and Superior Synergy in Solar-Blind UV Region

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  42. A Deep‐UV Nonlinear Optical Borosulfate with Incommensurate Modulations

    Angewandte Chemie International Edition · 2021-03-09

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  43. A Deep‐UV Nonlinear Optical Borosulfate with Incommensurate Modulations

    Angewandte Chemie · 2021-03-09

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  44. Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra

    Accounts of Materials Research · 2021-03-25

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  45. LiZn(OH)CO3: A Deep‐Ultraviolet Nonlinear Optical Hydroxycarbonate Designed from a Diamond‐like Structure

    Angewandte Chemie International Edition · 2021-04-06

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  46. LiZn(OH)CO3: A Deep‐Ultraviolet Nonlinear Optical Hydroxycarbonate Designed from a Diamond‐like Structure

    Angewandte Chemie · 2021-04-06

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  47. UV Solar‐Blind‐Region Phase‐Matchable Optical Nonlinearity and Anisotropy in a π‐Conjugated Cation‐Containing Phosphate

    Angewandte Chemie International Edition · 2021-04-06

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  48. UV Solar‐Blind‐Region Phase‐Matchable Optical Nonlinearity and Anisotropy in a π‐Conjugated Cation‐Containing Phosphate

    Angewandte Chemie · 2021-04-06

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  49. Cyanurates consisting of intrinsic planar π-conjugated 6-membered rings: An emerging source of optical functional materials

    Coordination Chemistry Reviews · 2021-04-14

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  50. Review of NLOphoric azo dyes – Developments in hyperpolarizabilities in last two decades

    Dyes and Pigments · 2021-04-18

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