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RESEARCH PAPER · Journal of the American Chemical Society · 2018

Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials

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Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical MaterialsOriginalChromophores with side isolate groups and applications in improving the poling efficiency of second non-linear optical (NLO) materials12Cyano-Based Materials with Giant Optical Anisotropy and Second Harmonic-Generation Effect24Magnetic properties of diluted magnetic semiconductors Li(Zn,TM)N with decoupled charge and spin doping (TM: V, Cr, Mn, Fe, Co and Ni)15Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A 3 Al 2 (PO 4 ) 3 (A = Rb, K)37A thorough understanding of the nonlinear optical properties of BODIPY/carborane/diketopyrrolopyrrole hybrid chromophores: module contribution, linear combination, one-/two-dimensional difference and carborane's arrangement66Ba 4 (BS 3 S) 2 S 4 : a new thioborate with unprecedented [BS 3 -S] and [S 4 ] fundamental building blocks19Metal-cation substitutions induced the enhancement of second harmonic generation in A 8 BS 6 (A = Cu, and Ag; B = Si, Ge, and Sn)14Modulation of perovskite-related frameworks induced by alkaline earth metals in phosphate fluorides A 2 MPO 4 F (A = K, Rb; M = Ba, Ca)8Redox-triggered switch based on platinum( ii ) acetylacetonate complexes bearing an isomeric donor–acceptor conjugation ligand shows a high second-order nonlinear optical response16Three new phosphates, Cs8Pb4(P2O7)4, CsLi7(P2O7)2 and LiCa(PO3)3: structural comparison, characterization and theoretical calculation23Abrupt Structural Transformation in Asymmetric ABPO4F (A = K, Rb, Cs)21Hierarchy in nonlinear optical responses induced by metal cation tailoring effect in the In-containing chalcogenide compounds4NaCa5BO3(SiO4)2 with Interesting Isolated [BO3] and [SiO4] Units in Alkali- and Alkaline-Earth-Metal Borosilicates14Module-Analysis-Assisted Design of Deep Ultraviolet Fluorooxoborates with Extremely Large Gap and High Structural Stability109Physical properties of alkali metals-based iodides via Ab-initio calculations11KNa 4 B 2 P 3 O 13 : A Deep-Ultraviolet Transparent Borophosphate Exhibiting Second-Harmonic Generation Response26Highly Polarizable Hg2+ Induced a Strong Second Harmonic Generation Signal and Large Birefringence in LiHgPO4268A DFT study on second-order NLO properties of bis-cyclometalated Iridium(III) complexes with chelating dicarbene auxiliary ligands13Dependence of the Second-Harmonic Generation Response on the Cell Volume to Band-Gap Ratio26Research and Development of Zincoborates: Crystal Growth, Structural Chemistry and Physicochemical Properties21NaYTe2O7: A new compound with mixed valence of tellurium and large birefringence6A x Ce 9 (IO 3 ) 36 (A = K, La): the effects of a change in the intermediate valence on the second-harmonic generation response7KMg(H 2 O)PO 4 : A Deep-Ultraviolet Transparent Nonlinear Optical Material Derived from KTiOPO 484Transformation of Optical Anisotropy Origins in Perovskite-Related Materials: A First-Principles Study23A new iodate-phosphate Pb 2 (IO 3 )(PO 4 ) achieving great improvement in birefringence activated by (IO 3 ) − groups54Emergent Deep‐Ultraviolet Nonlinear Optical Candidates327Neue Kandidaten für die nichtlineare Optik im Tief‐UV‐Bereich43NaRb3B6O9(OH)3(HCO3): A Borate-Bicarbonate Nonlinear Optical Material18Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study53Ba(B 2 OF 3 (OH) 2 ) 2 with well-ordered OH/F anions and a unique B 2 OF 3 (OH) 2 dimer29Large nonlinear optical effect in tungsten bronze structures via Li/Na cross-substitutions4Na 3 Sc 2 (PO 4 ) 2 F 3 : rational design and synthesis of an alkali rare-earth phosphate fluoride as an ultraviolet nonlinear optical crystal with an enlarged birefringence49Nanoscale boron carbonitride semiconductors for photoredox catalysis39Synthesis, characterization and crystal structure of a new mixed alkali and alkaline-earth metal borate Rb 9 Ba 24 (BO 3 ) 196Te 3 O 3 (PO 4 ) 2 : a phosphate crystal with large birefringence activated by the highly distorted [TeO 5 ] group and antiparallel [PO 4 ] pseudo-layer33Key Factors Controlling the Large Second Harmonic Generation in Nonlinear Optical Materials38Enhanced nonlinear optical functionality in birefringence and refractive index dispersion of the deep-ultraviolet fluorooxoborates123Strong Second Harmonic Generation in a Tungsten Bronze Oxide by Enhancing Local Structural Distortion48Dimensionality–Band Gap–Third-Harmonic Generation Property Relationship in Novel Main-Group Metal Iodates39Synthesis, crystal structures and optical properties of open-framework gallium phosphates: NaGa3F4(PO4)2(H2O)2 and AGa2P2O7(OH)3(H2O) (A = K, Rb)1Second-Harmonic Generation and Photoluminescence Properties of Sn(II)- and Bi(III)-Based Lone Pair Cation–Pyridine Dicarboxylate Coordination Compounds17Structure-property survey and computer-assisted screening of mid-infrared nonlinear optical chalcohalides113Electronic and optical properties of mercury-containing borate4Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification80Series of Crystals with Giant Optical Anisotropy: A Targeted Strategic Research19Series of Crystals with Giant Optical Anisotropy: A Targeted Strategic Research139Crystal growth, characterization and theoretical studies of the noncentrosymmetric compound Al3(IO3)9·(HIO3)6·18H2O4Synergism of multiple functional chromophores significantly enhancing the birefringence in layered non-centrosymmetric chalcohalides20Ba 3 [Al(PO 4 ) 3 ]: rational design of a promising deep-UV transparent SHG crystal with balanced overall performance originating from the condensation of quartz-type [Al(PO 4 ) 4 ] 9− units16Computationally 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-tuning9Improving sensitivity and resolution in solid-state nuclear magnetic resonance0RbMo 2 P 3 O 14 with large birefringence mainly induced by highly distorted [MoO 6 ] in uncommon [Mo 2 P 3 O 14 ] ∞ layers9The Balance of Deep-Ultraviolet Transparency and Large Second Harmonic Generation Response in a Silicate Crystal0To 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 study17M3B6O10NO3 (M = K, Rb): Two New Alkali Metal Borate‐Nitrates with Noncentrosymmetric Structures21Noncentrosymmetric Tetrel Pnictides RuSi4P4 and IrSi3P3: Nonlinear Optical Materials with Outstanding Laser Damage Threshold47Large Second-Harmonic Response and Giant Birefringence of CeF 2 (SO 4 ) Induced by Highly Polarizable Polyhedra247Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra137Fluorine‐Driven Enhancement of Birefringence in the Fluorooxosulfate: A Deep Evaluation from a Joint Experimental and Computational Study139LiB2O3F: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Designed Based on a Boron-Rich Strategy62The application and development of the first principles calculation in nonlinear optical materials1Tin(II)-Induced Large Birefringence Enhancement in Metal Phosphates22La 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 Engineering18Coordination-Directed Structural Modulation and Design of Deep-Ultraviolet Nonlinear Optical Materials4Enhancement of band gap and birefringence induced via π -conjugated chromophore with “tail effect”29AZn 2 (BO 3 )Si 2 O 5 (A = Rb, Cs): first examples of KBe 2 BO 3 F 2 structure type in the borosilicate family exhibiting a deep-ultraviolet cutoff edge25(N 2 H 6 )[HPO 3 F] 2 : maximizing the optical anisotropy of deep-ultraviolet fluorophosphates33Ba 2 Zn 2 B 6 O 13 : coplanar [B 2 O 5 ] in unnoted U-shaped [B 6 O 13 ] groups achieving large birefringence6DFT studies of electronic and nonlinear optical properties of a novel class of excess electron compounds based on multi-alkali metal atoms-doped Janus face C 13 H 10 F 127Linear unit BN 2 : a novel birefringence-enhanced fundamental module with sp orbital hybridization9Na 2 SrB 16 O 26 : a new borate with independent interpenetrating B–O networks and deep-ultraviolet cutoff edge4Performance of optical materials with the derivative of planar π-conjugated groups: Recent advances and future prospects36Phase matching achieved by isomorphous substitution in IR nonlinear optical material Ba 2 SnSSi 2 O 7 with an undiscovered [SnO 4 S] functional motif47Synergistic 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) systems4First-principles study of the influence of lone pair electrons and molecular groups on the birefringence of phosphate and fluorophosphate13“Removing Center”─An Effective Structure Design Strategy for Nonlinear Optical Crystals37Sulfamide: 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] Tetrahedra84Balance of Deep-Ultraviolet Transparency and Large Second Harmonic Generation Response in a Silicate Crystal9Alkali metal sulfate: A new non-π-conjugated deep-ultraviolet quasi-phase matching crystal27Promising Deep‐Ultraviolet Birefringent Materials via Rational Design and Assembly of Planar π‐Conjugated [B(OH)3] and [B3O3(OH)3] Functional Species6Promising Deep‐Ultraviolet Birefringent Materials via Rational Design and Assembly of Planar π‐Conjugated [B(OH)3] and [B3O3(OH)3] Functional Species82An Optimized KBe2BO3F2‐Like Structure: The Unity of Deep‐Ultraviolet Transparency, Nonlinear Optical Property, and Ferroelectricity22Double‐Modification Oriented Design of a Deep‐UV Birefringent Crystal Functionalized by [B12O16F4(OH)4] Clusters9Double‐Modification Oriented Design of a Deep‐UV Birefringent Crystal Functionalized by [B12O16F4(OH)4] Clusters138Design of New Borates with Deep Ultraviolet Transparency Inspired by the Flexibility of Unusual Triple-Layered Frameworks3Deep-ultraviolet nonlinear optical crystals: concept development and materials discovery181Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance9Designing a deep-UV nonlinear optical monofluorophosphate22An excellent deep-ultraviolet birefringent material based on [BO2]∞ infinite chains186From Phosphate Fluoride to Fluorophosphate: Design of Novel Ultraviolet/Deep-Ultraviolet Nonlinear Optical Materials for BePO3F with Optical Property Enhancement34NaB3O4F(OH): A Hydroxyfluorooxoborate with One-Dimensional Chain Featuring Large Birefringence and Short Ultraviolet Cutoff Edge5A Hybrid Antiperovskite with Strong Linear and Second‐Order Nonlinear Optical Responses15A Hybrid Antiperovskite with Strong Linear and Second‐Order Nonlinear Optical Responses96NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes16NaHSO4·H2O: A Promising Deep-Ultraviolet Nonlinear-Optical Bisulfate with Large Birefringence and a Second-Harmonic-Generation Effect16LiNaB6O9F2: A Promising UV NLO Crystal Having Fluorine‐Directed Optimal Performances and Double Interpenetrating 3[B6O9F2]∞ Networks33Design of deep-ultraviolet nonlinear optical materials based on fundamental building blocks with excellent microscopic properties1A lithium–scandium sulfate with second-harmonic generation response and deep-ultraviolet transparency7Coordination-directed self-assembly of nano-cages: metal ion-change, ligand-extending, shape-control and transdermal drug delivery2Enhancement of birefringence and refractive index dispersion optimization from iodates to fluorooxoiodates1K 5 [B 3 O 3 F 4 (OH)] 2 (NO 3 ): the first hydroxyfluorooxoborate-nitrate with a short ultraviolet cutoff edge and large birefringence17Unbiased 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 Chalcogenides48A Second‐Order Nonlinear Optical Material Consisting of Two π‐Conjugated Groups10An interlinked prediction-experiment paradigm discovering deep-ultraviolet fluorooxoborates with desired optical nonlinearity and birefringence76Two Mixed-Alkali-Metal Selenates as Short-Wave Ultraviolet Nonlinear-Optical Materials10Four New Sb‐based Orthophosphates: Cation Regulation to Investigate Diversified Structural Architecture1Theoretical Prediction‐Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS324Push–pull octaphenylporphyrins with mixed substituents pattern: Synthesis, redox, ultrafast dynamics and nonlinear optical studies21Target-Oriented Synthesis of Borate Derivatives Featuring Isolated [B3O3] Six-Membered Rings as Structural Features20Design Principles for Noncentrosymmetric Materials23Fluorooxoborate Promoting the Exploration of Short-Wavelength Linear and Nonlinear Optical Crystals with Expected Properties and Versatile Structures26Three Borates Belonging to the A(I)7Ae(II)Re(III)2B15O30 Family as Promising Nonlinear Optical Crystals12Giant Mid‐Infrared Second‐Harmonic Generation Response in a Densely‐Stacked Van Der Waals Transition‐Metal Oxychloride39Giant Mid‐Infrared Second‐Harmonic Generation Response in a Densely‐Stacked Van Der Waals Transition‐Metal Oxychloride8Synthesis, structure, and characteristics of a hexa-Ti-oxo-cluster-added Keggin-type polyoxometalate12K2Sr4(PO3)10: A Polyphosphate with Deep-UV Cutoff Edge and Enlarged Birefringence6Theoretical investigations on ternary defective diamond-like infrared nonlinear optical materials in Be-Ga-Se system18K 2 RbB 8 PO 16 : A Borophosphate with Moderate Birefringence and Deep-Ultraviolet Transmission10Cd8(BO3)4SiO4: Metal Cation Inducing the Formation of Isolated [BO3] and [SiO4] Units in Borate Silicate15(C(NH2)3)2(I2O5F)(IO3)(H2O) and C(NH2)3IO2F2: Two Guanidine Fluorooxoiodates with Wide Band Gap and Large Birefringence20A theoretical study on the second-order nonlinear optical properties of Pt( ii ) bis-acetylide complexes: substituent and redox effects2Cdino(Bo3): An Oxyborate Birefringent Material Explored from D10 Metal Compounds0Designing promising ultraviolet (UV) birefringent crystals with different hydrogen-bonded phosphate frameworks18Discovery of a new bimetallic borate with strong optical anisotropy activated by π-conjugated [B 2 O 5 ] units3K 2 MgMoP 2 O 10 and K 3 Mg 2 MoP 3 O 14 : two new molybdophosphates exhibiting different optical anisotropies induced by variable dimensionality of the anion framework4Large optical anisotropy in noncentrosymmetric phosphate with pseudo 2D intercalated layer16Reconstructing nearly isotropic microstructures to construct a one-dimensional framework causing record birefringence in thiophosphates13Syntheses, structures and properties of two new members of the pentaborate family: NaKB 5 O 8 (OH)·H 2 O and KB 5 O 8 ·2H 2 O3The enhanced bandgap and birefringence of rare-earth phosphates XPO 4 (X = Sc, Y, La, and Lu): a first-principles investigation7Wide band gap selenide infrared nonlinear optical materials A II Mg 6 Ga 6 Se 16 with strong SHG responses and high laser-induced damage thresholds31Metal Methanesulfonates with Mixed Anionic Groups with Large Band Gaps and Enhanced Birefringence50Dual-Anion Strategy Induces Dual Enhancement Toward Ultrashort Phase-Matching Wavelength in Deep-UV Transparent d0 Transition Metal Oxyfluorides22Study on the electronic structures and NLO properties of C6H6F6 doped superalkalis X3M (X=Li, na, K; M=O, S, Se)4A perspective on deep-ultraviolet nonlinear optical materials13Centric Sc(HPO3)(H2PO3)(H2O) and Acentric Sc(H2PO3)3: Two Ultraviolet Scandium Phosphite Optical Crystals12A Universal Design Strategy Achieving Large Birefringence and Short Phase‐Matching Capability of Optical Materials via Dissimilating Non‐π‐Conjugated Units6Phase Matching of Infrared Nonlinear Optical Salt-Inclusion Chalcogenides Achieved by the Modulation of the Fractal Dimension of Anionic Motifs17Controlling the Orientation‐Dependent Second Harmonic Generation in Hybrid Germanium Perovskites2Controlling the Orientation‐Dependent Second Harmonic Generation in Hybrid Germanium Perovskites21A3Sc(SO4)3 (A = K, Rb, Cs): Three Deep‐Ultraviolet Transparent Alkali‐Scandium Sulfates with Strong Second‐Harmonic Generation Response and High Thermal Stability14NH4Y(SO4)2·H2O and NH4YSO4F2: Two New Ammonium‐Rare Earth Metal Sulfates with Enhanced Optical Anisotropy and Deep Ultraviolet Transmission3CdInO(BO3): An oxyborate birefringent material explored from d10 metal compounds1The Directional Design of the Quasi‐Phase‐Matching Short‐Wave Ultraviolet Nonlinear Optical Crystal25Sulfate Derivatives with Heteroleptic Tetrahedra: New Deep‐Ultraviolet Birefringent Materials in which Weak Interactions Modulate Functional Module Ordering61Sulfate Derivatives with Heteroleptic Tetrahedra: New Deep‐Ultraviolet Birefringent Materials in which Weak Interactions Modulate Functional Module Ordering4

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  2. Cyano-Based Materials with Giant Optical Anisotropy and Second Harmonic-Generation Effect

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  3. Magnetic properties of diluted magnetic semiconductors Li(Zn,TM)N with decoupled charge and spin doping (TM: V, Cr, Mn, Fe, Co and Ni)

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  4. Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A 3 Al 2 (PO 4 ) 3 (A = Rb, K)

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  7. Metal-cation substitutions induced the enhancement of second harmonic generation in A 8 BS 6 (A = Cu, and Ag; B = Si, Ge, and Sn)

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  10. Three new phosphates, Cs8Pb4(P2O7)4, CsLi7(P2O7)2 and LiCa(PO3)3: structural comparison, characterization and theoretical calculation

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  11. Abrupt Structural Transformation in Asymmetric ABPO4F (A = K, Rb, Cs)

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  19. Dependence of the Second-Harmonic Generation Response on the Cell Volume to Band-Gap Ratio

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  32. Na 3 Sc 2 (PO 4 ) 2 F 3 : rational design and synthesis of an alkali rare-earth phosphate fluoride as an ultraviolet nonlinear optical crystal with an enlarged birefringence

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  33. Nanoscale boron carbonitride semiconductors for photoredox catalysis

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  34. Synthesis, characterization and crystal structure of a new mixed alkali and alkaline-earth metal borate Rb 9 Ba 24 (BO 3 ) 19

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  35. Te 3 O 3 (PO 4 ) 2 : a phosphate crystal with large birefringence activated by the highly distorted [TeO 5 ] group and antiparallel [PO 4 ] pseudo-layer

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

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