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RESEARCH PAPER · Chemistry of Materials · 2014

SHG Materials SnGa4Q7 (Q = S, Se) Appearing with Large Conversion Efficiencies, High Damage Thresholds, and Wide Transparencies in the Mid-Infrared Region

Zhong‐Zhen Luo, Chensheng Lin, Hong‐Hua Cui, Weilong Zhang, Hao Zhang, Zhangzhen He, Wen‐Dan Cheng

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SHG Materials SnGa4Q7 (Q = S, Se) Appearing with Large Conversion Efficiencies, High Damage Thresholds, and Wide Transparencies in the Mid-Infrared RegionOriginalDesigning the syntheses and photophysical simulations of noncentrosymmetric compounds17Syntheses, structures, and optical properties of Ba 4 Ga 4 SnSe 12 and Ba 6 Ga 2 SnSe 1119BaBi(SeO 3 ) 2 Cl: a new polar material showing high second-harmonic generation efficiency enhanced by constructive alignment of chloride ions36BaGa 2 SnSe 6 : a new phase-matchable IR nonlinear optical material with strong second harmonic generation response58PbGa 4 S 7 : a wide-gap nonlinear optical material91SnGa 2 GeS 6 : synthesis, structure, linear and nonlinear optical properties46Synthesis and characterization of a new mid-infrared transparent compound: acentric Ba 5 In 4 Te 4 S 713PbGa2MSe6 (M = Si, Ge): Two Exceptional Infrared Nonlinear Optical Crystals131Sn2SiS4, synthesis, structure, optical and electronic properties18Pb17O8Cl18: A Promising IR Nonlinear Optical Material with Large Laser Damage Threshold Synthesized in an Open System223Synthesis, crystal structure and optical property of a novel metal chalcohalide: ZnHg3Se2Cl47DFT and modified Becke Johnson (mBJ) potential investigations of the optoelectronic properties of SnGa4Q7 (Q = S, Se) compounds: Transparent materials for large energy conversion16Metal Thiophosphates with Good Mid-infrared Nonlinear Optical Performances: A First-Principles Prediction and Analysis441Syntheses, crystal structures and physical properties of three new chalcogenides: NaGaGe 3 Se 8 , K 3 Ga 3 Ge 7 S 20 , and K 3 Ga 3 Ge 7 Se 2018[A 3 X][Ga 3 PS 8 ] (A = K, Rb; X = Cl, Br): promising IR non-linear optical materials exhibiting concurrently strong second-harmonic generation and high laser induced damage thresholds189K 2 Sn 2 ZnSe 6 , Na 2 Ge 2 ZnSe 6 , and Na 2 In 2 GeSe 6 : a new series of quaternary selenides with intriguing structural diversity and nonlinear optical properties32Synthesis, crystal structure and second-order nonlinear optical property of a novel pentanary selenide (K 3 I)[InB 12 (InSe 4 ) 3 ]48First principle calculation of physical properties of barium based chalcogenides BaM 4 S 7 (M = Ga, Al); a DFT, DFT-D and hybrid functional HSE06 study37Midinfrared Nonlinear Optical Thiophosphates from LiZnPS4 to AgZnPS4: A Combined Experimental and Theoretical Study100Na 2 Hg 3 M 2 S 8 (M = Si, Ge, and Sn): New Infrared Nonlinear Optical Materials with Strong Second Harmonic Generation Effects and High Laser-Damage Thresholds186A High Laser Damage Threshold and a Good Second-Harmonic Generation Response in a New Infrared NLO Material: LiSm3SiS725Non‐centrosymmetric Selenides AZn4In5Se12 (A=Rb, Cs): Synthesis, Characterization and Nonlinear Optical Properties47Phase Transition and Second Harmonic Generation in Thiophosphates Ag2Cd(P2S6) and AgCd3(PS4)S2 Containing Two Second-Order Jahn–Teller Distorted Cations47Theoretical Evaluation of Terahertz Sources Generated From SnGa4Q7 (Q=S, Se) as Infrared Nonlinear Optical Materials6Recent achievements on middle and far-infrared second-order nonlinear optical materials433Ba 6 Li 2 CdSn 4 S 16 : lithium substitution simultaneously enhances band gap and SHG intensity44BaCu 2 M IV Q 4 (M IV = Si, Ge, and Sn; Q = S, Se): synthesis, crystal structures, optical performances and theoretical calculations54Centrosymmetric to noncentrosymmetric structural transformation of new quaternary selenides induced by isolated dimeric [Sn 2 Se 4 ] units: from Ba 8 Ga 2 Sn 7 Se 18 to Ba 10 Ga 2 Sn 9 Se 2210Na 6 Si 3 S 8 O: the first example of a sulfide silicate exhibiting unusual tri-polymerized [Si 3 S 8 O] 6− units without S–O bonds8Syntheses and characterization of three new sulfides with large band gaps: acentric Ba 4 Ga 4 SnS 12 , centric Ba 12 Sn 4 S 23 and Ba 7 Sn 3 S 1327Tailored synthesis of nonlinear optical quaternary chalcohalides: Ba 4 Ge 3 S 9 Cl 2 , Ba 4 Si 3 Se 9 Cl 2 and Ba 4 Ge 3 Se 9 Cl 252Two excellent phase-matchable infrared nonlinear optical materials based on 3D diamond-like frameworks: RbGaSn 2 Se 6 and RbInSn 2 Se 639Superpolyhedron-Built Second Harmonic Generation Materials Exhibit Large Mid-Infrared Conversion Efficiencies and High Laser-Induced Damage Thresholds101Mid-Infrared Nonlinear Optical Materials Based on Metal Chalcogenides: Structure–Property Relationship338Li2HgMS4 (M = Si, Ge, Sn): New Quaternary Diamond-Like Semiconductors for Infrared Laser Frequency Conversion64Ba 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 Frameworks65Pb0.65Mn2.85Ga3S8 and Pb0.72Mn2.84Ga2.95Se8: Two Quaternary Metal Chalcognides with Open-Tunnel-Framework Structures Displaying Intense Second Harmonic Generation Responses and Interesting Magnetic Properties17Synthesis and characterization of two lead-containing metal chalcogenides: Ba5Pb2Sn3S13 and Ba6PbSn3Se137Hg-Based Infrared Nonlinear Optical Material KHg4Ga5Se12 Exhibits Good Phase-Matchability and Exceptional Second Harmonic Generation Response101Large Second-Harmonic Generation Responses Achieved by the Dimeric [Ge2Se4(μ-Se2)]4– Functional Motif in Polar Polyselenides A4Ge4Se12 (A = Rb, Cs)49Li2MnSnSe4: A New Quaternary Diamond‐Like Semiconductor with Nonlinear Optical Response and Antiferromagnetic Property16Structural Evolution in BaSn2F5X (X = Cl, Br, I): A Family of Alkaline Earth Metal Tin Mixed Halides15Design and synthesis of a nonlinear optical material BaAl 4 S 7 with a wide band gap inspired from SrB 4 O 764Four alkali metal molybdates with two types of Mo–O chains, ABMo 3 O 10 (A = Li, B = Rb; A = Li, Na, K, B = Cs): synthesis, structure comparison and optical properties10Sr 5 ZnGa 6 S 15 : a new quaternary non-centrosymmetric semiconductor with a 3D framework structure displaying excellent nonlinear optical performance60Structural insights into T 2 -cluster-containing chalcogenides with vertex-, edge- and face-sharing connection modes of NaQ 6 ligands: Na 3 ZnM III Q 4 (M III = In, Ga; Q = S, Se)13Syntheses, Crystal Structures and Luminescent Properties of Two New Heterometallic Phosphates: Sn 2 Ge(PO 4 ) 2 (OH) 2 and Sn 2 Mn(PO 4 ) 27Theoretical Evaluation on Terahertz Source Generators from Ternary Metal Chalcogenides of PbM6Te10 (M = Ga, In)30Effect of Element Substitution on Structural Transformation and Optical Performances in I2BaMIVQ4 (I = Li, Na, Cu, and Ag; MIV = Si, Ge, and Sn; Q = S and Se)63Synthesis, Crystal Structures, Optical Properties and Theoretical Calculations of Two Metal Chalcogenides Ba2AlSbS5 and Ba2GaBiSe59The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO 6 (A=Mg, Zn, Cd): A Berry-phase investigation14Rational Design of the First Lead/Tin Fluorooxoborates MB2O3F2 (M = Pb, Sn), Containing Flexible Two-Dimensional [B6O12F6]∞ Single Layers with Widely Divergent Second Harmonic Generation Effects212Strong Infrared Nonlinear Optical Efficiency and High Laser Damage Threshold Realized in Quaternary Alkali Metal Sulfides Na2Ga2MS6 (M = Ge, Sn) Containing Mixed Nonlinear Optically Active Motifs48Synthesis, Crystal Structure, and Optical Properties of Noncentrosymmetric Na2ZnSnS434Modifying Disordered Sites with Rational Cations to Regulate Band-Gaps and Second Harmonic Generation Responses Markedly: Ba6Li2ZnSn4S16 vs Ba6Ag2ZnSn4S16 vs Ba6Li2.67Sn4.33S1625Adduct-Type IR Nonlinear-Optical Crystal SbI 3 ·(S 8 ) 3 with a Large Second-Harmonic Generation and a High Laser-Induced Damage Threshold59A review on structure-performance relationship toward the optimal design of infrared nonlinear optical materials with balanced performances253Adjustable optical nonlinearity in d 10 cations containing chalcogenides via dp hybridization interaction13Growth and Characterization of PbGa2GeSе6: A New Quaternary Chalcogenide Nonlinear Crystal for the Mid-IR0Investigation on two new antimony-based quaternary chalcogenides: Na 6 CdSb 4 S 10 and Na 3 CdSbSe 41Mn-Based tin sulfide Sr 3 MnSn 2 S 8 with a wide band gap and strong nonlinear optical response30SnGa 2 GeSe 6 , a benign addition to the AMIII2M IV Q 6 family: synthesis, crystal structure and nonlinear optical performance20Structural modulation induced by M IIIA metals in Ba 3 MQ 4 X (M = Al, Ga, In; Q = S, Se; X = Cl, Br): an experimental and computational analysis7Synthesis and nonlinear optical properties of new gallium thiophosphate Rb 2 Ga 2 P 2 S 913Theoretical investigation on the promotion of second harmonic generation from chalcopyrite family A I GaS 2 to A II Ga 2 S 47Broadening Frontiers of Infrared Nonlinear Optical Materials with π-Conjugated Trigonal-Planar Groups67Theoretical Design of Layered AlGaS3 as a New Nonlinear Optical Material with a Strong Second Harmonic Generation Response5Ba10In6Zn7S26-nZnS: An Inorganic Composite System with Interface Phase-Matching Tuned for High-Performance Infrared Nonlinear Optical Materials13[Ge2S5(S2)]4−, A NLO‐Active Unit Leading to an Asymmetric Structure Discovered in Li2Cs4Ge2S5(S2)Cl2: An Experimental and Theoretical study18Growth and Characterization of PbGa 2 GeSe 6 : A New Quaternary Chalcogenide Nonlinear Crystal for the Mid-IR0Crystal Growth and Characterization of a New Quaternary Chalcogenide Nonlinear Crystal for the Mid-Infrared: PbGa2GeSe611Sn 2 Ga 2 S 5 : A Polar Semiconductor with Exceptional Infrared Nonlinear Optical Properties Originating from the Combined Effect of Mixed Asymmetric Building Motifs81Sn2Ga2S5: A Type of IR Nonlinear-Optical Material22BaGe 2 Pn 2 (Pn = P, As): Two Congruent-Melting Non-chalcopyrite Pnictides as Mid- and Far-Infrared Nonlinear Optical Materials Exhibiting Large Second Harmonic Generation Effects54Rational design of infrared nonlinear optical chalcogenides by chemical substitution287Coordinated 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 materials28Non-centrosymmetric sulfides A 2 Ba 6 MnSn 4 S 16 (A = Li, Ag): syntheses, structures and properties21Designing Sulfide Borate as a Novel Type of Second-Order Nonlinear-Optical Material91Raman and Infrared Phonon Spectra of Novel Nonlinear Optical Materials PbGa 2 GeS 6 and PbGa 2 GeSe 6 : Experiment and Theory4Cd4SiQ6 (Q = S, Se): Ternary Infrared Nonlinear Optical Materials with Mixed Functional Building Motifs21Chalcogenides: Solid‐State Chemistry11A2SnS5: A Structural Incommensurate Modulation Exhibiting Strong Second‐Harmonic Generation and a High Laser‐Induced Damage Threshold (A=Ba, Sr)30A2SnS5: A Structural Incommensurate Modulation Exhibiting Strong Second‐Harmonic Generation and a High Laser‐Induced Damage Threshold (A=Ba, Sr)86Inherent laws between tetrahedral arrangement pattern and optical performance in tetrahedron-based mid-infrared nonlinear optical materials131Structure-property survey and computer-assisted screening of mid-infrared nonlinear optical chalcohalides114First-principles insights on the stability, linear and nonlinear optical properties of new potential thioborates AgBS2, CuBS21Sr6(Li2Cd)A4S16 (A = Ge, Sn): How to Go beyond the Band Gap Limitation via Site-Specific Modification40Phase Matching, Strong Frequency Doubling, and Outstanding Laser-Induced Damage Threshold in the Biaxial, Quaternary Diamond-like Semiconductor Li 4 CdSn 2 S 779Recent Achievements in Lone-Pair Cation-Based Infrared Second-Order Nonlinear Optical Materials95Aliovalent-cation-substitution-induced structure transformation: a new path toward high-performance IR nonlinear optical materials47Cu 4 MnGe 2 S 7 and Cu 2 MnGeS 4 : two polar thiogermanates exhibiting second harmonic generation in the infrared and structures derived from hexagonal diamond22M 2 As 2 Q 5 (M = Ba, Pb; Q = S, Se): a source of infrared nonlinear optical materials with excellent overall performance activated by multiple discrete arsenate anions70Optimized growth and anisotropic properties of Li 2 ZrTeO 6 nonlinear optical crystals8Role of lone-pair electrons in determining the thermal transport behavior of LiAsS 2 : first-principles investigation5LaSiP3 and LaSi2P6: Two Excellent Rare‐Earth Pnictides with Strong SHG Responses as Mid‐ and Far‐Infrared Nonlinear Optical Crystals36Inorganic Chalcogenides: From Zero‐Dimensional Clusters to Three‐Dimensional Frameworks5α-Ca2CdP2 and β-Ca2CdP2: Two Polymorphic Phosphide-Based Infrared Nonlinear Crystals with Distorted NLO-Active Tetrahedral Motifs Realizing Large Second Harmonic Generation Effects and Suitable Band Gaps30BaCdGeSe4: Synthesis, structure and nonlinear optical properties13SnPQ3 (Q = S, Se, S/Se): A Series of Lone-Pair Cationic Chalcogenophosphates Exhibiting Balanced NLO Activity Originating from SnQ8 Units49The Rise of Infrared Nonlinear Optical Pnictides: Advances and Outlooks36Ba4GeSb2Se11: An Infrared Nonlinear Optical Crystal with a V-Shaped Se32– Group Possessing a Large Contribution to the SHG Response8Noncentrosymmetric Ba6In2Q10 (Q = S, Se): Structural Chemistry and Nonlinear-Optical Activity11A3A′3Zn6Te4O24 (A = Na, A′ = Rare Earth) Garnets: A-Site Ordered Noncentrosymmetric Structure, Photoluminescence, and Na-Ion Conductivity10Phase Matchability Transformation in the Infrared Nonlinear Optical Materials with Diamond‐Like Frameworks635d → 4f transition of a lanthanide-activated MGa 2 S 4 (M = Ca, Sr) semiconductor for mechanical-to-light energy conversion mediated by structural distortion12Infrared nonlinear optical performances of a new sulfide β-PbGa2S415A comprehensive review on metal chalcogenides with three-dimensional frameworks for infrared nonlinear optical applications115Ag4SnGe2S7: A Noncentrosymmetric Chalcogenide in I4–II–IV2–VI7 System with Non-Diamond-Like Structure Featuring 1D ∞[SnGe2S8]6– Infinite Chain2Metal chalcogenide materials: Synthesis, structure and properties1Novel structural transformation in K3ReP2S8 thiophosphates originating from the rare-earth (Re) cation sizes induced local coordination asymmetry25AeMg6Ga6S16 (Ae = Ca, Sr, Ba): The First Double Alkaline‐Earth Metal Chalcogenides with Excellent Performances29Na 6 Sn 3 P 4 S 16 : Sn( ii )-chelated PS 4 groups inspired an ultra-strong SHG response22Remarkable phase-matchable second-harmonic generation realized by strong polarities of [PbSe3] and [GaSe4] functional motifs in PbGa4Se718Recent advances in IR nonlinear optical chalcogenides with well-balanced comprehensive performance57Excellent Nonlinear Optical M[M4Cl][Ga11S20] (M = A/Ba, A = K, Rb) Achieved by Unusual Cationic Substitution Strategy20Noncentrosymmetric Na6Pb3P4S16 and Centrosymmetric K2MIIP2S6 (MII = Mg and Zn) Displaying Multiple Membered-Ring Configurations and Strong Optical Anisotropy10Ga-based IR nonlinear optical materials: Synthesis, structures, and properties65[Na2PbI][Ga7S12]: Combining Diamond-Like Anionic Framework with Polycationic Chain toward Achieving Remarkable Nonlinear Optical Response21Infrared nonlinear optical materials with multiple strongly ionic cations5Vacancy‐Induced Extraordinary Second Harmonic Generation Response for Diamond‐Like Cu3PS49Predictive modeling of novel GaAgX2 (X = S, Se) chalcogenides: First-principles study of electronic, optical, and thermoelectric properties1Transition metal atoms (TM = Sc, Ti, V, Cr, and Mn) decorated PBCF-graphene as a possible reversible hydrogen storage material: A DFT-D2 investigation29β-Pb3P2S8: A new optical crystal with exceptional birefringence effect12Emergent Mid‐Infrared Nonlinear Optical Candidates With Targeted Balance Performances18From NaSc 3 Ga 2 Q 8 (Q = S, Se) to KGa 2 In 3 S 8 : substitution of Sc 3+ with In 3+ to achieve doubled birefringence17Synergically Assembling Advantageous Groups toward High‐Performance Infrared Nonlinear Optical Materials A II CdSiSe 4 (A II = Sr, Ba)41Structure-property relationships in IR nonlinear optical chalcogenides with stereochemically active lone pairs29Vacancy-driven tetrahedral distortion leading to exceptional second harmonic generation3Maximizing the second-harmonic generation response via coordination-induced localization of nonbonding electrons12[Rb 4 Cl][Cd 11 In 9 Se 26 ]: a salt inclusion chalcogenide with a diamond-like framework for infrared nonlinear optics0ABCQ4型硫属化物红外非线性光学材料的构效关系（特邀）0KGdSiSe 4 and KGdGeSe 4 : two rare earth-based selenides with wide bandgaps and large nonlinear optical responses0KGdSiSe4 and KGdGeSe4: Two Rare Earth Metal-Based Selenides with Wide Bandgaps and Large Nonlinear Optical Responses0高性能硫属化物红外非线性光学材料构效关系（特邀）0KHg 4 Ga 5 S 12 : A Diamond-like Tetrahedral Chalcogenide Exhibiting Giant Phase-Matching Second Harmonic Generation6Mid-Infrared Transparent Materials: from Mechanisms to Cutting-Edge Applications10A New Infrared Nonlinear Optical Crystal Ba 5 Zn 3 Ga 2 Sn 2 Se 15 with Congruent Melting Behavior Based on Mixed-Metal T2-Supertetrahedral Units1High-Temperature-Resistant Mid-Infrared Capability for Extreme Energy Systems0Laporte Selection Rule Induced the Suppression of d ‐ d Transitions and Vacancies Enhanced the Second Harmonic Generation in I 4¯‐MnGa 2 S 40

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

    Chemistry - A European Journal · 2017-06-03

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  38. Pb0.65Mn2.85Ga3S8 and Pb0.72Mn2.84Ga2.95Se8: Two Quaternary Metal Chalcognides with Open-Tunnel-Framework Structures Displaying Intense Second Harmonic Generation Responses and Interesting Magnetic Properties

    Inorganic Chemistry · 2017-06-23

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  39. Synthesis and characterization of two lead-containing metal chalcogenides: Ba5Pb2Sn3S13 and Ba6PbSn3Se13

    Journal of Solid State Chemistry · 2017-08-16

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  40. Hg-Based Infrared Nonlinear Optical Material KHg4Ga5Se12 Exhibits Good Phase-Matchability and Exceptional Second Harmonic Generation Response

    Chemistry of Materials · 2017-08-29

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  41. Large Second-Harmonic Generation Responses Achieved by the Dimeric [Ge2Se4(μ-Se2)]4– Functional Motif in Polar Polyselenides A4Ge4Se12 (A = Rb, Cs)

    Chemistry of Materials · 2017-10-05

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  42. Li2MnSnSe4: A New Quaternary Diamond‐Like Semiconductor with Nonlinear Optical Response and Antiferromagnetic Property

    Chemistry - An Asian Journal · 2017-10-07

    Xiaoshuang Li, Chao Li, Molin Zhou, Yicheng Wu, Jiyong Yao

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  43. Structural Evolution in BaSn2F5X (X = Cl, Br, I): A Family of Alkaline Earth Metal Tin Mixed Halides

    Inorganic Chemistry · 2017-10-24

    Zheshuai Lin, Pifu Gong, Yi Jin Yang, Siyang Luo, Fei Liang, Xingxing Jiang

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  44. Design and synthesis of a nonlinear optical material BaAl 4 S 7 with a wide band gap inspired from SrB 4 O 7

    Journal of Materials Chemistry C · 2018-01-01

    Dajiang Mei, Jian‐Qiao Jiang, Fei Liang, Shiyan Zhang, Yuandong Wu, Congting Sun, Dongfeng Xue, Zheshuai Lin

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  45. Four alkali metal molybdates with two types of Mo–O chains, ABMo 3 O 10 (A = Li, B = Rb; A = Li, Na, K, B = Cs): synthesis, structure comparison and optical properties

    New Journal of Chemistry · 2018-01-01

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  46. Sr 5 ZnGa 6 S 15 : a new quaternary non-centrosymmetric semiconductor with a 3D framework structure displaying excellent nonlinear optical performance

    Inorganic Chemistry Frontiers · 2018-01-01

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  47. Structural insights into T 2 -cluster-containing chalcogenides with vertex-, edge- and face-sharing connection modes of NaQ 6 ligands: Na 3 ZnM III Q 4 (M III = In, Ga; Q = S, Se)

    Dalton Transactions · 2018-01-01

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  48. Syntheses, Crystal Structures and Luminescent Properties of Two New Heterometallic Phosphates: Sn 2 Ge(PO 4 ) 2 (OH) 2 and Sn 2 Mn(PO 4 ) 2

    ChemistrySelect · 2018-01-25

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  49. Theoretical Evaluation on Terahertz Source Generators from Ternary Metal Chalcogenides of PbM6Te10 (M = Ga, In)

    The Journal of Physical Chemistry C · 2018-02-03

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  50. Effect of Element Substitution on Structural Transformation and Optical Performances in I2BaMIVQ4 (I = Li, Na, Cu, and Ag; MIV = Si, Ge, and Sn; Q = S and Se)

    Inorganic Chemistry · 2018-03-06

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