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RESEARCH PAPER · Advanced Science · 2022

The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material

Peng Wang, Yu Chu, Abudukadi Tudi, Congwei Xie, Zhihua Yang, Shilie Pan, Junjie Li

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The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical MaterialOriginalThe Growth of High-Quality Hexagonal GaTe Nanosheets Induced by ZnO Nanocrystals7RbBiP2S6: A Promising IR Nonlinear Optical Material with a Giant Second-Harmonic Generation Response Designed by Aliovalent Substitution80NH4IO2F2 and (NH4)3(IO2F2)3·H2O: A Series of Ammonium-Containing Fluoroiodates with Wide Band Gaps12(Na0.74Ag1.26)BaSnS4: A New AgGaS2‐Type Nonlinear Optical Sulfide with a Wide Band Gap and High Laser Induced Damage Threshold14Ag4SnGe2S7: A Noncentrosymmetric Chalcogenide in I4–II–IV2–VI7 System with Non-Diamond-Like Structure Featuring 1D ∞[SnGe2S8]6– Infinite Chain2Design of novel deep-UV nonlinear optical materials with one-dimensional functional module [BO2]∞ chain and fluorine-driven short phase-matching43Mid-infrared nonlinear optical heptachlorodigallate AGa2Cl7 (A = Ga+, In+) with a unique second harmonic generation mechanism induced by monovalent cations17In Situ Kinetic Observations on Crystal Nucleation and Growth385AIB3IIC3IIIQ8VI: A New Family for the Design of Infrared Nonlinear Optical Materials by Coupling Octahedra and Tetrahedra Units152Emerging Chalcohalide Materials for Energy Applications163AeMg6Ga6S16 (Ae = Ca, Sr, Ba): The First Double Alkaline‐Earth Metal Chalcogenides with Excellent Performances29Heteroepitaxy Growth and Characterization of High-Quality AlN Films for Far-Ultraviolet Photodetection6Rb 2 CdSi 4 S 10 : novel [Si 4 S 10 ] T2-supertetrahedra-contained infrared nonlinear optical material with large band gap79Oxychalcogenides: A Promising Class of Materials for Nonlinear Optical Crystals with Mixed‐Anion Groups35AgIn 5 Se 8 : a defect diamond-like non-linear optical selenide21An overview of Mg-based IR nonlinear optical materials22Anisotropic structure building unit involving diverse chemical bonds: a new opportunity for high-performance second-order NLO materials181Ba 3 (BS 3 )(PS 4 ): the first alkaline-earth metal thioborate–thiophosphate with strong optical anisotropy originating from planar [BS 3 ] units8From CdPb 8 (SeO 3 ) 4 Br 10 to Pb 3 (TeO 3 )Br 4 : the first tellurite bromide exhibiting an SHG response and mid-IR transparency21KRb 2 (NO 3 ) 2 Cl: a new birefringent crystal exhibiting a perovskite-related framework and a short cutoff edge6Linear π-conjugated units of the D ∞h point group as superior ultraviolet birefringent units1MB 3 P 2 S 10 (M = Rb, Cs): two new alkali metal thioboratephosphates with [B 6 P 4 S 20 ] T3-supertetrahedra2Recent progress on sulfide infrared nonlinear optical materials with large SHG response and wide band gap26Synthesis, structure and characterization of Cd 2 TeO 3 Cl 2 with unprecedented [Cd 2 O 6 Cl 4 ] octahedral dimers5Recent advances of inorganic phosphates with UV/DUV cutoff edge and large second harmonic response7An interlinked prediction-experiment paradigm discovering deep-ultraviolet fluorooxoborates with desired optical nonlinearity and birefringence76Clamping effect driven design and fabrication of new infrared birefringent materials with large optical anisotropy45Theoretical Prediction‐Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS324Na3SiS3F: A Wide Bandgap Fluorothiosilicate with Unique [SiS3F] Unit and High Laser‐Induced Damage Threshold39Recent advances in IR nonlinear optical chalcogenides with well-balanced comprehensive performance56[Ba4(S2)][ZnGa4S10]: Design of an Unprecedented Infrared Nonlinear Salt‐Inclusion Chalcogenide with Disulfide‐Bonds36Strong alternating piezoelectric field enhanced the piezocatalytic degradation of carbamazepine by a 3-chromophore material Cd4BiO(BO3)3 coupled ultrasound in water21BaMo3O10 Polymorphs with Tunable Symmetries and Properties3Improved Birefringence Activated by Tetrahedra Decorated with a Single Linear Unit38Improved Birefringence Activated by Tetrahedra Decorated with a Single Linear Unit1From 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 tensor13Zn 2 HgP 2 S 8 : A Wide Bandgap Hg‐Based Infrared Nonlinear Optical Material with Large Second‐Harmonic Generation Response75Realization of flexible in-memory computing in a van der Waals ferroelectric heterostructure tri-gate transistor34Wide band gaps in nonlinear optical materials AMgAgGa6S11 (A = K, Rb) achieved by the incorporation of dual s-block elements in Ag-based sulfide11ACd 4 Ga 5 Te 12 (A = K, Rb, Cs): Tellurides with a Strong Nonlinear Optical Response and Purple Emission24Double alkaline earth metals sulfide SrMgGeS4 with high laser-induced damage threshold and strong second-harmonic generation29Theoretical investigations on ternary defective diamond-like infrared nonlinear optical materials in Be-Ga-Se system18A new nonlinear optical crystal Li0.81Ag0.19InSe2 with balanced properties for efficient nonlinear conversion in the mid-IR region10A prediction-driven database to enable rapid discovery of nonlinear optical materials46A 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 Polycations25NaREP 2 Se 6 (RE = Y, Sm, Gd–Dy): Quaternary Rare-Earth Selenophosphates with Unique 3D {[REP 2 Se 6 ] − } ∞ Framework Built by RESe 8 and P 2 Se 6 Motifs and Multiple Properties4Na 6 Mg 3 P 4 S 16 and RbMg 2 PS 4 Cl 2 : two Mg-based thiophosphates with ultrawide bandgaps resulting from [MgS 6 ] and [MgS x Cl 6− x ] octahedra4Ga-based IR nonlinear optical materials: Synthesis, structures, and properties65“Three‐in‐One”: A New Hg‐Based Selenide Hg 7 P 2 Se 12 Exhibiting Wide Infrared Transparency Range and Strong Nonlinear Optical Effect80Chemical modulation of A I RE III C IV QVI4 family compounds for band gap and optical anisotropy enhancement16Enhanced near-infrared optical transmission in zinc germanium phosphide crystals via precise magnesium doping3Pb 3.5 GeS 4 Br 3 : the first phase-matching thiogermanate halide infrared nonlinear optical material12Pb 6 Ba 3 Si 2 S 8 I 10 : a new thiohalide with a quasi-two-dimensional structure and wide band gap2Structural strategy for advancing nonlinear optical effects in 1D-[MX 2 ] ∞ chains: internal distortion and atomic types2Theoretical prediction on the stability, elastic, electronic and optical properties of MAB-phase M 4 AlB 4 compounds (M = Cr, Mo, W)7Wide band gap selenide infrared nonlinear optical materials A II Mg 6 Ga 6 Se 16 with strong SHG responses and high laser-induced damage thresholds31β -CsHg 2 I 5 , a compound with rare [Hg 2 I 5 ] dimers and large optical anisotropy2[Na2PbI][Ga7S12]: Combining Diamond-Like Anionic Framework with Polycationic Chain toward Achieving Remarkable Nonlinear Optical Response21Cu2Mg5Sn5Se16 – the first selenospinel of the A2B5C5X16 type1LaMg6Ga6S16: a chemical stable divalent lanthanide chalcogenide70Vacancy‐Induced Extraordinary Second Harmonic Generation Response for Diamond‐Like Cu3PS49Unveiling ductile, rare-earth-free structural materials: A DFT exploration of MnTi and MnZr0Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials24Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials1Ag 2 GeS 3 : A Diamond‐Like Chalcogenide as an IR Nonlinear Optical Material with Outstanding Second‐Harmonic Generation Response28Unraveling the Deep‐Level Defects Induced Optical Losses in LilnSe2 Crystal toward Enhancement of Mid‐Infrared Laser Radiation13ACuGa 6 S 10 (A = Rb, Cs): Design and Synthesis of Two New Cavity‐Chalcopyrite Chalcogenides Based on “Iterative Substitution” Strategy4Achieving Phase‐Matching in Nonlinear Optical Materials CsM 2 In 2 S 6 (M = Cd/In, Hg/In) by the Incorporation of Unprecedented Trigonal Planar MS 3 Motifs6Computer‐Aided Development of New Nonlinear Optical Materials38Computer‐Aided Development of New Nonlinear Optical Materials14A wide band gap selenohalide Cs 9 Si 8 Se 20 Cl with unprecedented [CsSe 7 Cl] mixed anionic units2Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening11Ca 2 La(MS 4 )(BS 3 ) (M = Ge/Si and Sn/Si): high-performance infrared nonlinear optical materials designed using an atomic site co-occupancy strategy9Cd 5 Te 4 O 12 X 2 (X = Cl, Br, I): a new oxyhalide family with [CdO 4 X] mixed anionic units and adjustable optical properties4Designing infrared nonlinear optical crystals, Sr 2 MgSn 2 OS 6 and Sr 2 SnGa 2 OS 6 , with hybrid anionic frameworks via a double substitution strategy4Phase transition engineering to break the symmetry of diamond-like chalcogenide for second-order nonlinear optics2Prismatic crystal field stabilized divalent rare-earth chalcogenide REIIBII6CIII6QVI16 with bifunctionality30新型非线性光学晶体和双折射晶体的研究进展（特邀）4Construction and electro-optical property of the clam-shaped supramolecule with cation-π interaction5Accelerating Discovery of Infrared Nonlinear Optical Materials with High Lattice Thermal Conductivity: Combining Machine Learning and First‐Principles Calculations10Impact of Microstructural Units Configuration and Arrangement on Phase-Matching in Nonlinear Optical KGa5Se8 Crystals9A new selenide semiconductor NaMn3Ga3Se8 with strong second-harmonic generation and significant luminescence property5Synergically Assembling Advantageous Groups toward High‐Performance Infrared Nonlinear Optical Materials A II CdSiSe 4 (A II = Sr, Ba)40SrZnGeSe 4 : a promising infrared nonlinear optical material with strong second harmonic generation and high laser-induced damage threshold4Diamond-Like HgIn2Q4 (Q = Se, Te) Synthesized by Flux-Assisted Boron-Chalcogen Method Exhibit Noteworthy Nonlinear Optical Properties Contributed by Three Types of Tetrahedral Motifs8Achieving the birefringence-bandgap trade-off: Hydrogen-bond engineered biuret-cyanurate14[HgX 2 ] Linear Group Enabled Ultraviolet Birefringent Crystal RbHg 5 Br 11 with Strong Optical Anisotropy and Wide Bandgap12NaAg3Ga8S14: A new diamond-like framework infrared nonlinear optical material derived from AgGaS26Theoretical Prediction‐Assisted Synthesis of Narrow‐Band Red‐Emitting Fluoride Phosphors with High Film‐Forming Ability for Mini Light‐Emitting Diode Displays1Tuning birefringence in alkaline-earth metal oxyhalides through diverse mixed-cation coordination architectures1KGdSiSe 4 and KGdGeSe 4 : two rare earth-based selenides with wide bandgaps and large nonlinear optical responses0Te–Se replacement induced structural transition and enhanced band gaps in Cd 5 Se 4 O 12 Cl 2 and Cd 5 Se 4 O 12 Br 21Zn 0.7 Hg 0.3 Ga 2 Se 4 : a defect diamond-like selenide with a balanced band gap and nonlinear optical response0Selenium-Based Molecular Cage Crystal β-P 4 Se 3 Br 2 : A Promising Candidate for Infrared Nonlinear Optical Applications1Harnessing tetrahedral diversity: The path to superior diamond-like IR NLO crystals13Topology-Guided Discovery of BaIn 2 Si 7 P 12 : A Quaternary Diamond-like Framework Phosphide with Giant Second-Harmonic Generation and High Laser-Induced Damage Threshold22Entropy‐Driven Structural Modulation Enables High‐Efficiency Nonlinear Optical Performance in Defective Wurtzite Selenides2Defect Diamond‐Like d 10 Metal Indium Selenium With Strong Second‐Harmonic Generation and Enhanced Laser‐Induced Damage Threshold2Linear [ICl 2 ] Units Induced Giant Optical Anisotropy in AICl 2 (A = NH 4 , Rb): A Pathway to Advanced Birefringent Materials4Dilute Soft-Cation Anchoring Stabilizes γ-NaAsSe2 against Moisture While Preserving Giant Mid-Infrared Nonlinearity0Variation of Tetrahedrons and Cations Regulates LIDTs in 3D‐DL Structure MIR‐NLO Crystals0

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  49. Ga-based IR nonlinear optical materials: Synthesis, structures, and properties

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  50. “Three‐in‐One”: A New Hg‐Based Selenide Hg 7 P 2 Se 12 Exhibiting Wide Infrared Transparency Range and Strong Nonlinear Optical Effect

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