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RESEARCH PAPER · Nature Communications · 2018

The must-have and nice-to-have experimental and computational requirements for functional frequency doubling deep-UV crystals

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The must-have and nice-to-have experimental and computational requirements for functional frequency doubling deep-UV crystalsOriginalCyano-Based Materials with Giant Optical Anisotropy and Second Harmonic-Generation Effect24Ag 7 TaSe 6 : a new noncentrosymmetric selenide with fascinating “three in one” coordination modes and a strong second harmonic generation response13Ba 3 B 10 O 17 F 2 ·0.1KF: the first mixed alkali/alkaline-earth metal fluorooxoborate with unprecedented double-layered B–O/F anionic arrangement17Fluoroborophosphates: a family of potential deep ultraviolet NLO materials43Growth and theoretical study on the deep-ultraviolet transparent β-CsBa 2 (PO 3 ) 5 nonlinear optical crystal10Li 3 Ba 4 Sc 3 (BO 3 ) 4 (B 2 O 5 ) 2 : featuring the coexistence of isolated BO 3 and B 2 O 5 units18LiGeBO 4 : a nonlinear optical material with a balance between deep-ultraviolet cut-off edge and large SHG response induced by hand-in-hand tetrahedra21Metal-free perovskites for non linear optical materials70Li2CsB7O10(OH)4: A Deep-Ultraviolet Nonlinear-Optical Mixed-Alkaline Borate Constructed by Unusual Heptaborate Anions98Abrupt Structural Transformation in Asymmetric ABPO4F (A = K, Rb, Cs)21Targeting the Next Generation of Deep-Ultraviolet Nonlinear Optical Materials: Expanding from Borates to Borate Fluorides to Fluorooxoborates450Growth, Vibrational, Optical, Mechanical and DFT Investigations of an Organic Nonlinear Optical Material – Phenylurea13Research and Development of Zincoborates: Crystal Growth, Structural Chemistry and Physicochemical Properties20Facile Growth of an Ultraviolet Hydroisocyanurate Crystal with Strong Nonlinearity and a Wide Phase-Matching Region from π-Conjugated (HC3N3O3)2– Groups45Nitrate nonlinear optical crystals: A survey on structure-performance relationships146First-Principles Design and Simulations Promote the Development of Nonlinear Optical Crystals299CsAlB 3 O 6 F: a beryllium-free deep-ultraviolet nonlinear optical material with enhanced thermal stability153Ba 6 In 6 Zn 4 Se 19 : a high performance infrared nonlinear optical crystal with [InSe 3 ] 3− trigonal planar functional motifs22Hexagonal tungsten oxides with large bandgaps synthesized by a chemical substitution method31Mixed-metal thiophosphate CuCd 3 PS 6 : an infrared nonlinear optical material activated by its three-in-one tetrahedra-stacking architecture33Optimal arrangement of π-conjugated anionic groups in hydro-isocyanurates leads to large optical anisotropy and second-harmonic generation effect42Prediction of ternary fluorooxoborates with coplanar triangular units [BO x F 3−x ] x− from first-principles13Second-order nonlinear optical materials with a benzene-like conjugated π system49Structure-property relationship in nonlinear optical materials with π-conjugated CO3 triangles146Key Factors Controlling the Large Second Harmonic Generation in Nonlinear Optical Materials37Molecular Construction from AgGaS 2 to CuZnPS 4 : Defect-Induced Second Harmonic Generation Enhancement and Cosubstitution-Driven Band Gap Enlargement96Pushing periodic-disorder-induced phase matching into the deep-ultraviolet spectral region: theory and demonstration78Enhanced nonlinear optical functionality in birefringence and refractive index dispersion of the deep-ultraviolet fluorooxoborates123A review on phase transition and structure-performance relationship of second-order nonlinear optical polymorphs107Deep-ultraviolet nonlinear optical crystals by design: A computer-aided modeling blueprint from first principles45Realizing Deep-Ultraviolet Second Harmonic Generation by First-Principles-Guided Materials Exploration in Hydroxyborates111Comparative study of structural, optical and magnetic properties of Er3+ doped yttrium gallium borates9Chalcophosphates: A Treasure House of Infrared Nonlinear Optical Materials75Layered oxide B2S2O9 with a deep-ultraviolet band gap and a strong and robust second-harmonic generation32NaZnCO 3 (OH): A High-Performance Carbonate Ultraviolet Nonlinear Optical Crystal Derived from KBe 2 BO 3 F 2194Predicting 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 advances of oxyfluorides for nonlinear optical applications69To improve the key properties of nonlinear optical crystals assembled with tetrahedral functional building units46Tuning the first hyperpolarizability of hexaphyrins with different connections of mislinked pyrrole units: a theoretical study17Two deep-ultraviolet nonlinear optical monolayers obtained by a template-optimized design strategy2New Polymorphism for Ba3Zn2(BO3)3F with Two Polymorphs Exhibiting Anomalous Phase Transition2Large Second-Harmonic Response and Giant Birefringence of CeF 2 (SO 4 ) Induced by Highly Polarizable Polyhedra248A Deep‐UV Nonlinear Optical Borosulfate with Incommensurate Modulations71A Deep‐UV Nonlinear Optical Borosulfate with Incommensurate Modulations13Second harmonic generation of a self-focused Hermite-Gaussian laser in plasma14Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra137Designing a Family of Aluminum-Containing Fluoroborate Crystals with Enhanced Birefringence and Second-Harmonic Generation Coefficients Based on the First-Principles Methods4UV 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 materials111CsZrF4(IO3): The First Polar Zirconium Iodate with cis-[ZrO2F6] Polyhedra Inducing Optimized Balance of Large Band Gap and Second Harmonic Generation47Expanding the chemistry of borates with functional [BO2]− anions200Deep‐Ultraviolet Nonlinear‐Optical van‐der‐Waals Beryllium Borates**6From Centrosymmetry to Noncentrosymmetry: Tailoring the Structural Arrangements of Carbonates with Strong Nonlinear Optical Response through Partial Anion Substitution33Exploring Deep-UV Nonlinear Optical Materials with Enhanced Second Harmonic Generation Response and Birefringence in Fluoroaluminoborate Crystals69Solvothermal Syntheses of Three-Dimensional Open-Framework Thioantimonates Displaying Nonlinear Optical Responses5Transition-metal-based chalcogenides: A rich source of infrared nonlinear optical materials184Achieving Short‐Wavelength Phase‐Matching Second Harmonic Generation in Boron‐Rich Borosulfate with Planar [BO3] Units102Achieving Short‐Wavelength Phase‐Matching Second Harmonic Generation in Boron‐Rich Borosulfate with Planar [BO3] Units9Strong SHG Responses in a Beryllium‐Free Deep‐UV‐Transparent Hydroxyborate via Covalent Bond Modification89Strong SHG Responses in a Beryllium‐Free Deep‐UV‐Transparent Hydroxyborate via Covalent Bond Modification9Coordination-Directed Structural Modulation and Design of Deep-Ultraviolet Nonlinear Optical Materials4Synergistic Effect of π-Conjugated [C(NH 2 ) 3 ] Cation and Sb(III) Lone Pair Stereoactivity on Structural Transformation and Second Harmonic Generation58AAl3P6O20 (A = Rb, Cs): Two deep-ultraviolet transparent nonlinear optical materials designed by aliovalent substitution11Hg-based chalcogenides: An intriguing class of infrared nonlinear optical materials128Hybrid organic–inorganic triguanidine arsenate dihydrate for ultraviolet nonlinear optical application15Investigations on the Synthesis, Crystal Structure, Linear- and Nonlinear-Optical Properties of the Zinc Germanate Rb2ZnGe2O627An 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 ] polyhedra13Band gap modulation and nonlinear optical properties of quaternary tellurates Li 2 GeTeO 613K 2 S 4 O 6 : improving birefringence and nonlinear optical properties with the [O 3 S–S–S–SO 3 ] 2− group5Li 7 SrScB 12 O 24 and Li 7 Ba 0.6 Ca 0.4 ScB 12 O 24 : two new quaternary rare-earth borates with short UV cutoff edges4Performance of optical materials with the derivative of planar π-conjugated groups: Recent advances and future prospects37Wide bandgaps and strong SHG responses of hetero-oxyfluorides by dual-fluorination-directed bandgap engineering28Sulfamide: A Promising Deep‐Ultraviolet Nonlinear Optical Crystal Assembled from Polar Covalent [SO2(NH2)2] Tetrahedra9Sulfamide: A Promising Deep‐Ultraviolet Nonlinear Optical Crystal Assembled from Polar Covalent [SO2(NH2)2] Tetrahedra84Ultrawide Bandgap and Outstanding Second‐Harmonic Generation Response by a Fluorine‐Enrichment Strategy at a Transition‐Metal Oxyfluoride Nonlinear Optical Material51Ultrawide Bandgap and Outstanding Second‐Harmonic Generation Response by a Fluorine‐Enrichment Strategy at a Transition‐Metal Oxyfluoride Nonlinear Optical Material12Cs2Bi2OSi2O7: A Promising Bismuth Silicate Nonlinear Optical Crystal with Face-Sharing BiO5 Polyhedra Exhibiting Strengthened Second Harmonic Generation Response and Birefringence43[C4H4O4]⋅[C6H13N] as a nonlinear optical co-crystal with spike-like dielectric anomalies0Vacuum ultraviolet nonlinear metalens126Two Metal Phosphate Nonlinear Optical Materials Simultaneously Exhibiting Ultraviolet Transparence and a Large Birefringence50Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery181Shedding Light on the Structure and Characterization of K2ZnGe2O6: A Phase-Matchable Nonlinear Optical Crystal19A comprehensive review on metal chalcogenides with three-dimensional frameworks for infrared nonlinear optical applications114Crystal Growth of K2HCO3F·H2O with a Very Short Cutoff Edge and Large Birefringence17From Phosphate Fluoride to Fluorophosphate: Design of Novel Ultraviolet/Deep-Ultraviolet Nonlinear Optical Materials for BePO3F with Optical Property Enhancement34A Hybrid Antiperovskite with Strong Linear and Second‐Order Nonlinear Optical Responses15A Hybrid Antiperovskite with Strong Linear and Second‐Order Nonlinear Optical Responses96The 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 Excitation1A High‐Performance Nonlinear Optical Crystal with a Building Block Containing Expanded π‐Delocalization95A High‐Performance Nonlinear Optical Crystal with a Building Block Containing Expanded π‐Delocalization5Perfectly 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 Materials128Ag-based chalcogenides and derivatives as promising infrared nonlinear optical materials90Rb 3 B 11 P 2 O 23 : Materials Design of a New Chemically Benign Deep-Ultraviolet Nonlinear Optical Material58Design of deep-ultraviolet nonlinear optical materials based on fundamental building blocks with excellent microscopic properties1A UV solar-blind nonlinear optical crystal with confined π-conjugated groups13An overview of Mg-based IR nonlinear optical materials22KNa 2 La 2 (BO 3 ) 3 : a shortite-type lanthanide borate exhibiting strong nonlinear optical activity induced by isolated [BO 3 ] triangles and distorted [LaO 9 ] polyhedra26飞秒激光制备非线性光子晶体研究进展9Fluorooxoborates: A precious treasure of deep-ultraviolet nonlinear optical materials24Recent progress in the design of IR nonlinear optical materials by partial chemical substitution: Structural evolution and performance optimization133Recent advances of inorganic phosphates with UV/DUV cutoff edge and large second harmonic response7Recent advances in non-π-conjugated nonlinear optical sulfates with deep-UV absorption edge53An interlinked prediction-experiment paradigm discovering deep-ultraviolet fluorooxoborates with desired optical nonlinearity and birefringence76Cs 3 [(BOP) 2 (B 3 O 7 ) 3 ]: A Deep-Ultraviolet Nonlinear Optical Crystal Designed by Optimizing Matching of Cation and Anion Groups169Recent advances in IR nonlinear optical chalcogenides with well-balanced comprehensive performance56Spatial Frequency Manipulation of a Quartz Crystal for Phase‐Matched Second‐Harmonic Vacuum Ultraviolet Generation16Synthesis, Crystal Structure, and Nonlinear-Optical Properties of a Diamond-Like Chalcogenide Cu 2 GeS 313Design Principles for Noncentrosymmetric Materials23From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength41Defect diamond-like tellurides as infrared nonlinear optical materials with giant second-harmonic generation tensor13New nonlinear opportunities in the ultraviolet17Quadruple‐Bidentate Nitrate‐Ligated A 2 Hg(NO 3 ) 4 (A=K, Rb): Strong Second‐Harmonic Generation and Sufficient Birefringence59Quadruple‐Bidentate Nitrate‐Ligated A 2 Hg(NO 3 ) 4 (A=K, Rb): Strong Second‐Harmonic Generation and Sufficient Birefringence2ACd 4 Ga 5 Te 12 (A = K, Rb, Cs): Tellurides with a Strong Nonlinear Optical Response and Purple Emission24A Non‐π‐Conjugated Molecular Crystal with Balanced Second‐Harmonic Generation, Bandgap, and Birefringence10Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compounds12(SO3CF3)−: A Non‐π‐Conjugated Motif for Nonlinear Optical Crystals Transparent into the Deep‐Ultraviolet Region23Tailored Synthesis of Two Metal Borates KSrM3B2O9 (M = Al and Ga) Exhibiting Wide Ultraviolet Transparency4New Functional Groups Design toward High Performance Ultraviolet Nonlinear Optical Materials95Birefringent Dispersion Optimization to Achieve Superior Nonlinear Optical Phase Matching in Deeper Solar‐Blind UV Band from KH 2 PO 4 to BeH 3 PO 516Mg(C 3 O 4 H 2 )(H 2 O) 2 : A New Ultraviolet Nonlinear Optical Material Derived from KBe 2 BO 3 F 2 with High Performance and Excellent Water‐Resistance7Mg(C3O4H2)(H2O)2: A New Ultraviolet Nonlinear Optical Material Derived from KBe2BO3F2 with High Performance and Excellent Water‐Resistance43Rational design of enantiomeric lead-free double perovskites by achiral-chiral cation intercalation28A bifunctional primitive strategy induces enhancements of large second harmonic generation and wide UV transmittance in rare-earth borates containing [B 5 O 10 ] groups22A-site cation manipulation of exemplary second harmonic generation response and optical anisotropy in rare-earth borates18An organic–inorganic hybrid perovskite material [Me 3 NCMe 3 ]GaCl 4 exhibits a two-step off–on–off SHG response with a large temperature interval6Exploring short-wavelength birefringent crystals via triggering cooperative arrangement between different π-conjugated groups8GaSe-doped polymer microfibre for second-order nonlinear optical processes6Optimized arrangement of non-π-conjugated PO 3 NH 3 units leads to enhanced ultraviolet optical nonlinearity in NaPO 3 NH 328Rare-earth-based chalcogenides and their derivatives: an encouraging IR nonlinear optical material candidate70Research progress in optical materials with cationic organic planar π-conjugated groups containing CN bonds34新型深紫外非线性光学晶体研究进展(特邀)9KNa 2 Lu(BO 3 ) 2 : A Rare-Earth Borate Crystal Characterized by an Enhanced Birefringence and Wide Ultraviolet Transparency Range19Toward the ultraviolet (UV) or deep-UV nonlinear optical crystals: The combination of π-conjugated planar [XY3] and tetrahedral [XY4]80Dual-Anion Strategy Induces Dual Enhancement Toward Ultrashort Phase-Matching Wavelength in Deep-UV Transparent d0 Transition Metal Oxyfluorides21Wide-Band Gap Binary Semiconductor P3N5 with Highly Anisotropic Optical Linearity and Nonlinearity3Two Acentric Zn-Based l -Tartrates with Moderate Second Harmonic Generation Responses and Large Birefringence6Frequency converting and digital modulation of light derived from lanthanide for signal encoding and logic computing9A Noncentrosymmetric Metal‐Free Borophosphate: Achieving a Large Birefringence and Excellent Stability by Covalent‐Linkage27Edge-Sharing Tetrahedra Realizing Superior Birefringence and High Deep-Ultraviolet Transmittance in α-Be3(H2O)2(PO4)2 Crystal Synthesized by Mild Chemistry14NaRbB10O14(OH)4 and Na3CsB10O16(OH)2: Two Cases of Hydroxyborates with [B5Om(OH)n] Units and Deep Ultraviolet Cutoff Edges6PbBeB2O5: A High-Performance Ultraviolet Nonlinear-Optical Crystal with Functional [BeB2O8]8– Group3Enhanced UV Nonlinear Optical Properties in Layered Germanous Phosphites through Functional Group Sequential Construction11Enhanced UV Nonlinear Optical Properties in Layered Germanous Phosphites through Functional Group Sequential Construction116

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