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RESEARCH PAPER · Journal of Materials Chemistry C · 2013

First principles selection and design of mid-IR nonlinear optical halide crystals

Lei Kang, David Muñoz Ramo, Zheshuai Lin, Paul D. Bristowe, Jingui Qin, Chuangtian Chen

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First principles selection and design of mid-IR nonlinear optical halide crystalsOriginalNoncentrosymmetric chalcohalide NaBa 4 Ge 3 S 10 Cl with large band gap and IR NLO response104A New UV Nonlinear Optical Material CsZn2B3O7: ZnO4 Tetrahedra Double the Efficiency of Second-Harmonic Generation121First-principles materials applications and design of nonlinear optical crystals259Development of nonlinear optical materials promoted by density functional theory simulations32How does hybrid bridging core modification enhance the nonlinear optical properties in donor‐π‐acceptor configuration? A case study of dinitrophenol derivatives61Thiophene-based terpyridine and its zinc halide complexes: third-order nonlinear optical properties in the near-infrared region36Progress in 1-μm Pumped Mid-IR Optical Parametric Oscillators Based on Non-Oxide Nonlinear Crystals37Assembly, growth and nonlinear thermo-optical properties of nitropeptides5SnGa 2 GeS 6 : synthesis, structure, linear and nonlinear optical properties46Synthesis, structures, and properties of two magnesium silicate fluorides Mg 5 (SiO 4 ) 2 F 2 and Mg 3 SiO 4 F 214Frequency down-conversion of solid-state laser sources to the mid-infrared spectral range using non-oxide nonlinear crystals533Pb17O8Cl18: A Promising IR Nonlinear Optical Material with Large Laser Damage Threshold Synthesized in an Open System223First-Principles Evaluation of the Alkali and/or Alkaline Earth Beryllium Borates in Deep Ultraviolet Nonlinear Optical Applications131Metal Thiophosphates with Good Mid-infrared Nonlinear Optical Performances: A First-Principles Prediction and Analysis441Na4MgM2Se6 (M = Si, Ge): The First Noncentrosymmetric Compounds with Special Ethane-like [M2Se6]6– Units Exhibiting Large Laser-Damage Thresholds56Preparation, nonlinear optical properties, and theoretical analysis of the non-centrosymmetric bismuth oxyfluoride, Bi 7 F 11 O 525BaCdSnS 4 and Ba 3 CdSn 2 S 8 : syntheses, structures, and non-linear optical and photoluminescence properties97Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds9Na 2 BaMQ 4 (M=Ge, Sn; Q=S, Se): Infrared Nonlinear Optical Materials with Excellent Performances and that Undergo Structural Transformations202Na2BaMQ4 (M=Ge, Sn; Q=S, Se): Infrared Nonlinear Optical Materials with Excellent Performances and that Undergo Structural Transformations44Electronic band structure trends of perovskite halides: Beyond Pb and Sn to Ge and Si197Analysis and prediction of mid-IR nonlinear optical metal sulfides with diamond-like structures336Non‐centrosymmetric Selenides AZn4In5Se12 (A=Rb, Cs): Synthesis, Characterization and Nonlinear Optical Properties47113Cd and133Cs NMR Study of Nucleus-Phonon Interactions in Linear-Chain Perovskite-Type CsCdBr31A new quaternary semiconductor compound (Ba2Sb4GeS10): Ab initio study7Structure comparison and optical properties of Na 7 Mg 4.5 (P 2 O 7 ) 4 : a sodium magnesium phosphate with isolated P 2 O 7 units16The first quaternary diamond-like semiconductor with 10-membered LiS 4 rings exhibiting excellent nonlinear optical performances104Theoretical perspectives on the structure, electronic, and optical properties of titanosilicates Li 2 M 4 [(TiO)Si 4 O 12 ] (M = K + , Rb + )13Two excellent phase-matchable infrared nonlinear optical materials based on 3D diamond-like frameworks: RbGaSn 2 Se 6 and RbInSn 2 Se 639Two‐Dimensional Metal Halide Perovskites: Theory, Synthesis, and Optoelectronics146Mid-Infrared Nonlinear Optical Materials Based on Metal Chalcogenides: Structure–Property Relationship338Ba 6 Zn 7 Ga 2 S 16 : A Wide Band Gap Sulfide with Phase-Matchable Infrared NLO Properties111Coexistence of Strong Second Harmonic Generation Response and Wide Band Gap in AZn4Ga5S12 (A=K, Rb, Cs) with 3D Diamond‐like Frameworks65ABi2(IO3)2F5 (A=K, Rb, and Cs): A Combination of Halide and Oxide Anionic Units To Create a Large Second‐Harmonic Generation Response with a Wide Bandgap140ABi2(IO3)2F5 (A=K, Rb, and Cs): A Combination of Halide and Oxide Anionic Units To Create a Large Second‐Harmonic Generation Response with a Wide Bandgap36Fully‐Inorganic Trihalide Perovskite Nanocrystals: A New Research Frontier of Optoelectronic Materials285General trends for the effect of ionic substitution on the band gap of MAPbX39Investigation on the bulk growth of ${\upalpha }$ α - $\hbox {LiIO}_{3}$ LiIO 3 single crystals and the influence of pH on its structural, morphological and optical characteristics6New Compressed Chalcopyrite-like Li2BaMIVQ4 (MIV = Ge, Sn; Q = S, Se): Promising Infrared Nonlinear Optical Materials245First principle study of nonlinear optical crystals15Oxyhalides: prospecting ore for optical functional materials with large laser damage thresholds76Pb 3 (SeO 3 )Br 4 : a new nonlinear optical material with enhanced SHG response designed via an ion-substitution strategy36Remarkable multimember-ring configurations in a new family of Na 7 M II Sb 5 S 12 (M II = Zn, Cd, Hg) exhibiting various three-dimensional tunnel structures25Tailored fabrication of a prospective acousto–optic crystal TiTe 3 O 8 endowed with high performance26Ab-initio investigation of Rb substitution in KTP single crystal14Electro-optic Response in Germanium Halide Perovskites60Pushing Nonlinear Optical Oxides into the Mid-Infrared Spectral Region Beyond 10 μm: Design, Synthesis, and Characterization of La3SnGa5O14145Prediction and Characterization of NaGaS2, A High Thermal Conductivity Mid-Infrared Nonlinear Optical Material for High-Power Laser Frequency Conversion38Molecular structure, vibrational, optical and second order polarizabilities of (E)-1-(2′,4′-Dihydroxy-phenyl)-3-(2,3-dimethoxyphenyl)-propenone chalcone derivative: a quantum computational approach21Tailoring nonlinear optical crystal borophosphate through the introduction of transition metal d orbitals for improving optical anisotropy and SHG response: a first-principles investigation1Intriguing Structural Transition Inducing Variable Birefringences in ABa2MS4Cl (A = Rb, Cs; M = Ge, Sn)32A review on structure-performance relationship toward the optimal design of infrared nonlinear optical materials with balanced performances253Excellent Infrared Nonlinear Optical Crystals BaMO(IO3)5 (M = V, Ta) Predicted by First Principle Calculations9Recent advances and future perspectives on infrared nonlinear optical metal halides223The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation26Cyano-Based Materials with Giant Optical Anisotropy and Second Harmonic-Generation Effect24ABaSbQ 3 (A = Li, Na; Q = S, Se): diverse arrangement modes of isolated SbQ 3 ligands regulating the magnitudes of birefringences50Li 2 ZnGeS 4 : a promising diamond-like infrared nonlinear optical material with high laser damage threshold and outstanding second-harmonic generation response43M 2 (SeO 3 )F 2 (M = Zn, Cd): understanding the structure directing effect of [SeO 3 ] 2− groups on constructing ordered oxyfluorides15Pathways toward high-performance inorganic perovskite solar cells: challenges and strategies72Quasiparticle effects on the linear and nonlinear susceptibility of ZnGeP 27Synthesis, crystal structures and nonlinear optical properties of β-RbCdI 3 ·H 2 O and CsCdI 3 ·H 2 O8BaV2O6·H2O: A nonlinear optical crystal with a large bandgap7ASbF3Cl (A = Rb, Cs): Structural Evolution from Centrosymmetry to Noncentrosymmetry16Ba10In6Zn7S26-nZnS: An Inorganic Composite System with Interface Phase-Matching Tuned for High-Performance Infrared Nonlinear Optical Materials13The first barium lead oxychloride Ba27Pb8O8Cl54 with new isolated [Pb4O4] clusters3Ba10In6Zn7S10Se16 and Ba10In6Zn7Se26: Two new infrared nonlinear optical materials with T2 super tetrahedron6Mixed-Anion Inorganic Compounds: A Favorable Candidate for Infrared Nonlinear Optical Materials140Five New Silver Rare‐Earth Iodates, AgLn(IO3)4 (Ln=Pr, Sm, Dy, Er and Tm): Synthesis, Structures and Properties6LiBa2MIIIQ4 (MIII = Al, Ga, In; Q = S, Se): A Series of Metal Chalcogenides with a Structural Transition12Rb10Zn4Sn4S17: A Chalcogenide with Large Laser Damage Threshold Improved from the Mn-Based Analogue28Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides64First-Principles Design and Simulations Promote the Development of Nonlinear Optical Crystals299An unprecedented planar π-conjugated [B 2 P 5 ] 5− group with ultra-large birefringence and nonlinearity: an ab initio study17K5(W3O9F4)(IO3): An Efficient Mid-Infrared Nonlinear Optical Compound with High Laser Damage Threshold114Abnormal bandgap enlargement resulted in a promising mid-infrared nonlinear optical material Rb 2 CdBrI 3 with an ultrahigh laser damage threshold10Enhanced optical anisotropy via dimensional control in alkali-metal chalcogenides18Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook145K 2.64 Cs 0.36 SiF 7 : a new fluorosilicate with a trans -perovskite structure3Salt-inclusion chalcogenides: an emerging class of IR nonlinear optical materials54LiBa4Ga5Q12 (Q = S, Se): Noncentrosymmetric Metal Chalcogenides with a Cesium Chloride Topological Structure Displaying a Remarkable Laser Damage Threshold32La2SrB10O19: A Promising Ultraviolet Nonlinear Optical Crystal with an Enhanced Nonlinear Optical Effect and Shortened Cutoff Edge9Structure-property survey and computer-assisted screening of mid-infrared nonlinear optical chalcohalides114Sr5[BO2(OH)]3(OH)3F: First hydroxyborate fluoride with the [BO2(OH)]2− unit2Pb 18 O 8 Cl 15 I 5 : A Polar Lead Mixed Oxyhalide with Unprecedented Architecture and Excellent Infrared Nonlinear Optical Properties166Pb18O8Cl15I5: A Polar Lead Mixed Oxyhalide with Unprecedented Architecture and Excellent Infrared Nonlinear Optical Properties29Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification79Chalcophosphates: A Treasure House of Infrared Nonlinear Optical Materials75Origin of ultra-wide IR transmission and ultra-large birefringence of mercurous halide series with one dimensional chain-like structure: An ab initio study15The synthesis, characterization, and theoretical analysis of (NH 4 ) 3 PbCl 52A Density Functional Study of the Structural, Electronic and Optical Properties of a Novel Infrared Nonlinear Optical Crystal AgGaS 20Distinctive modulation of optical anisotropy by halogens in α/β-Cd–P–X (X = Cl, Br, and I)2RbPb 8 O 4 Cl 9 : the first alkali metal lead oxyhalide with distorted [PbO 3 Cl 3 ] and [PbOCl 5 ] mixed-anion groups6High thermopower and birefringence in layered mercury-based halides2Microampere-level piezoelectric energy generation in Pb-free inorganic halide thin-film multilayers with Cu interlayers16First principles investigations of the structural, electronic, mechanical, linear and nonlinear optical properties of RbIO2F21A density functional study of the structural, electronic, optical and lattice dynamical properties of AgGaS223Sensibility to chemical preparation method and thermal study of lithium zinc iodate mixture and prediction of structure, linear optical properties of αLiZn(IO3)3 polymorph from DFT3The Stibium Bond or the Antimony-Centered Pnictogen Bond: The Covalently Bound Antimony Atom in Molecular Entities in Crystal Lattices as a Pnictogen Bond Donor29Synthesis, crystal structure and optical properties of the first bromine-containing iodate: Pb2IO3Br30Mid-Infrared Nonlinear Optical Halides with Diamond-like Structures: A Theoretical and Experimental Study44Bi3TeBO9: A Promising Mid-Infrared Nonlinear Optical Crystal with a Large Laser Damage Threshold6Stability strategies of perovskite quantum dots and their extended applications in extreme environment: A review62First-principles investigation of lead-free trigonal CsGeI3-xBrx mixed-halide perovskite system for optoelectronic applications: Electronic and optical properties23AgIn 5 Se 8 : a defect diamond-like non-linear optical selenide22Insights into the relationship between ferroelectric and photovoltaic properties in CsGeI 3 for solar energy conversion27Control of Halogen Atom in Inorganic Metal‐Halide Perovskites Enables Large Piezoelectricity for Electromechanical Energy Generation21Novel experimental methodology and optical analysis of (Ni, Co, Fe, and Cr) iodate nanocrystals3Theoretical investigations on ternary defective diamond-like infrared nonlinear optical materials in Be-Ga-Se system18Data driven enhancement of mid-infrared non-linear optical properties of quaternary and ternary chalcogenides6Na 2 CeF 6 : A Highly Laser Damage‐Tolerant Double Perovskite Type Ce(IV) Fluoride Exhibiting Strong Second‐Harmonic Generation Effect30Strain Engineering of the Pentagonal PtSiTe Monolayer for Enhanced Photovoltaic and Thermoelectric Efficiency: A First-Principles Investigation13Heteroanionic [VO x S 4− x ] groups: tetrahedral units with large birefringence for mid-infrared nonlinear optical crystals9Rare-earth-based chalcogenides and their derivatives: an encouraging IR nonlinear optical material candidate70LiASi2O5 (A = K, Rb): Effects of cations on crystal structure and optical properties1Polysulfide Anions [S x ] 2− ( x = 2, 3, 4, 5): Promising Functional Building Units for Infrared Nonlinear Optical Materials22Evaluation and prospect of Mid-Infrared nonlinear optical materials in f0 rare earth (RE = Sc, Y, La) chalcogenides45Full-color fiber light-emitting diodes based on perovskite quantum wires31Theoretical insight on structure, electronic, and optical properties of two d 0–d 10 electron transition-metal oxyhalides SHG materials2Unbiased screening of deep-ultraviolet and mid-infrared nonlinear optical crystals: Long-neglected covalent and mixed-cation motifs9Computational advances for energy conversion: Unleashing the potential of thermoelectric materials4Effect of pressure on the structure, elasticity and optical properties of AgGaSe2 crystal33Pb 8 O 7 I 2 ·2CsI: the salt-inclusion strategy enriches the structural chemistry in lead oxyhalides1Different p-block elements induce C 3 [111] octahedral distortion in titanium to generate an intense nonlinear effect14Nonlinear Optical Effects Modulated by Distinctive Monovalent Cations with Lone Electron Pairs in AGaI 4 (A = Ga + , In + )4ABCQ4型硫属化物红外非线性光学材料的构效关系（特邀）0高性能硫属化物红外非线性光学材料构效关系（特邀）0Synergistic Enhancement of Birefringence in Metal Benzoxazolium Complexes by π-Conjugated [C 9 H 10 NO] + and Triangular [HgI 3 ] − Motifs3KNa2(Hf,Zr)F7 and KNa2HfF7: isostructural fluorides with phase-matchable second-harmonic generation0Controlled synthesis, crystal structure, and thermal behavior of the potential smart material γ-Cd(IO3)20Thermodynamic and Electronic Effects of B-Site Alloying in Halide Perovskites0Pb2ScOF5: A Rare Oxyfluoride with Ultrawide Transparency Enabled by a Differentiated Fluorination Strategy0

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  4. Development of nonlinear optical materials promoted by density functional theory simulations

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  5. How does hybrid bridging core modification enhance the nonlinear optical properties in donor‐π‐acceptor configuration? A case study of dinitrophenol derivatives

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  6. Thiophene-based terpyridine and its zinc halide complexes: third-order nonlinear optical properties in the near-infrared region

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  7. Progress in 1-μm Pumped Mid-IR Optical Parametric Oscillators Based on Non-Oxide Nonlinear Crystals

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  9. SnGa 2 GeS 6 : synthesis, structure, linear and nonlinear optical properties

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  10. Synthesis, structures, and properties of two magnesium silicate fluorides Mg 5 (SiO 4 ) 2 F 2 and Mg 3 SiO 4 F 2

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  14. Metal Thiophosphates with Good Mid-infrared Nonlinear Optical Performances: A First-Principles Prediction and Analysis

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  15. Na4MgM2Se6 (M = Si, Ge): The First Noncentrosymmetric Compounds with Special Ethane-like [M2Se6]6– Units Exhibiting Large Laser-Damage Thresholds

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  16. Preparation, nonlinear optical properties, and theoretical analysis of the non-centrosymmetric bismuth oxyfluoride, Bi 7 F 11 O 5

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  18. Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds

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  19. Na 2 BaMQ 4 (M=Ge, Sn; Q=S, Se): Infrared Nonlinear Optical Materials with Excellent Performances and that Undergo Structural Transformations

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  21. Electronic band structure trends of perovskite halides: Beyond Pb and Sn to Ge and Si

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  28. Theoretical perspectives on the structure, electronic, and optical properties of titanosilicates Li 2 M 4 [(TiO)Si 4 O 12 ] (M = K + , Rb + )

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  29. Two excellent phase-matchable infrared nonlinear optical materials based on 3D diamond-like frameworks: RbGaSn 2 Se 6 and RbInSn 2 Se 6

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  32. Ba 6 Zn 7 Ga 2 S 16 : A Wide Band Gap Sulfide with Phase-Matchable Infrared NLO Properties

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  33. Coexistence of Strong Second Harmonic Generation Response and Wide Band Gap in AZn4Ga5S12 (A=K, Rb, Cs) with 3D Diamond‐like Frameworks

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  34. ABi2(IO3)2F5 (A=K, Rb, and Cs): A Combination of Halide and Oxide Anionic Units To Create a Large Second‐Harmonic Generation Response with a Wide Bandgap

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  35. ABi2(IO3)2F5 (A=K, Rb, and Cs): A Combination of Halide and Oxide Anionic Units To Create a Large Second‐Harmonic Generation Response with a Wide Bandgap

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  36. Fully‐Inorganic Trihalide Perovskite Nanocrystals: A New Research Frontier of Optoelectronic Materials

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  37. General trends for the effect of ionic substitution on the band gap of MAPbX3

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  38. Investigation on the bulk growth of $${\upalpha }$$ α - $$\hbox {LiIO}_{3}$$ LiIO 3 single crystals and the influence of pH on its structural, morphological and optical characteristics

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  39. New Compressed Chalcopyrite-like Li2BaMIVQ4 (MIV = Ge, Sn; Q = S, Se): Promising Infrared Nonlinear Optical Materials

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  40. First principle study of nonlinear optical crystals

    Acta Physica Sinica · 2018-01-01

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  41. Oxyhalides: prospecting ore for optical functional materials with large laser damage thresholds

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  42. Pb 3 (SeO 3 )Br 4 : a new nonlinear optical material with enhanced SHG response designed via an ion-substitution strategy

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  43. Remarkable multimember-ring configurations in a new family of Na 7 M II Sb 5 S 12 (M II = Zn, Cd, Hg) exhibiting various three-dimensional tunnel structures

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  44. Tailored fabrication of a prospective acousto–optic crystal TiTe 3 O 8 endowed with high performance

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  45. Ab-initio investigation of Rb substitution in KTP single crystal

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  46. Electro-optic Response in Germanium Halide Perovskites

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  47. Pushing Nonlinear Optical Oxides into the Mid-Infrared Spectral Region Beyond 10 μm: Design, Synthesis, and Characterization of La3SnGa5O14

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  50. Tailoring nonlinear optical crystal borophosphate through the introduction of transition metal d orbitals for improving optical anisotropy and SHG response: a first-principles investigation

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