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RESEARCH PAPER · Crystals · 2017

Li2HgMS4 (M = Si, Ge, Sn): New Quaternary Diamond-Like Semiconductors for Infrared Laser Frequency Conversion

Kui Wu, Shilie Pan

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Li2HgMS4 (M = Si, Ge, Sn): New Quaternary Diamond-Like Semiconductors for Infrared Laser Frequency ConversionOriginalHg-Based Infrared Nonlinear Optical Material KHg4Ga5Se12 Exhibits Good Phase-Matchability and Exceptional Second Harmonic Generation Response101New Compressed Chalcopyrite-like Li2BaMIVQ4 (MIV = Ge, Sn; Q = S, Se): Promising Infrared Nonlinear Optical Materials245Li2MnSnSe4: A New Quaternary Diamond‐Like Semiconductor with Nonlinear Optical Response and Antiferromagnetic Property16First principle study of nonlinear optical crystals15Structural 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)13Synthesis, Crystal Structures, Optical Properties and Theoretical Calculations of Two Metal Chalcogenides Ba2AlSbS5 and Ba2GaBiSe59Nonbonding Electrons Driven Strong SHG Effect in Hg2GeSe4: Experimental and Theoretical Investigations60A review on structure-performance relationship toward the optimal design of infrared nonlinear optical materials with balanced performances252Cu2EuMQ4 (M = Si, Ge; Q = S, Se): Syntheses, structure study and physical properties determination26Adjustable optical nonlinearity in d 10 cations containing chalcogenides via dp hybridization interaction13Synthesis, Structure, and Characterization of Two Mixed-Cation Quaternary Chalcogenides K2BaSnQ4 (Q = S, Se)19AHgSnQ4 (A = Sr, Ba; Q = S, Se): A Series of Hg-Based Infrared Nonlinear-Optical Materials with Strong Second-Harmonic-Generation Response and Good Phase Matchability76Li4HgSn2Se7: The First Second-Order Nonlinear Optical-Active Selenide in the I4–II–IV2–VI7 Diamond-like Family32A new family of quaternary thiosilicates SrA 2 SiS 4 (A = Li, Na, Cu) as promising infrared nonlinear optical crystals48Rational design of infrared nonlinear optical chalcogenides by chemical substitution287A highly distorted HgS 4 tetrahedron-induced moderate second-harmonic generation response of EuHgGeS 462A review of the AI2B II C IV DVI4 family as infrared nonlinear optical materials: the effect of each site on the structure and optical properties59Cd4SiQ6 (Q = S, Se): Ternary Infrared Nonlinear Optical Materials with Mixed Functional Building Motifs21Ab initio prediction of the elastic, electronic and optical properties of a new family of diamond-like semiconductors, Li2HgMS4 (M = Si, Ge and Sn)34Syntheses and crystal structures of the quaternary thiogermanates Cu4FeGe2S7and Cu4CoGe2S74Inherent laws between tetrahedral arrangement pattern and optical performance in tetrahedron-based mid-infrared nonlinear optical materials130α‑Li2ZnGeS4: A Wide-Bandgap Diamond-like Semiconductor with Excellent Balance between Laser-Induced Damage Threshold and Second Harmonic Generation Response157Synthesis and study of structural, optical, and electrical properties of nontoxic and earth-abundant Na2ZnSnS4 material7Na4CdGe2S7: A Sodium-Rich Quaternary Wide-Band-Gap Chalcogenide with Two-Dimensional [Ge2CdS7]∞ Layers6Phase Matching, Strong Frequency Doubling, and Outstanding Laser-Induced Damage Threshold in the Biaxial, Quaternary Diamond-like Semiconductor Li 4 CdSn 2 S 779Cu 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 diamond22Unique Unilateral-Chelated Mode-Induced d–p−π Interaction Enhances Second-Harmonic Generation Response in New Ln3LiMS7 Family41Highly Distorted [HgS 4 ] Motif-Driven Structural Symmetry Degradation and Strengthened Second-Harmonic Generation Response in the Defect Diamond-Like Chalcogenide Hg 3 P 2 S 846Synthesis, structure, linear and nonlinear optical properties of noncentrosymmetric quaternary diamond-like semiconductors, Cu2ZnGeSe4 (CZGSe) and the novel Cu4ZnGe2Se720Transition-metal-based chalcogenides: A rich source of infrared nonlinear optical materials184Helical {[HgS]} n Chain-Induced Balanced Nonlinear-Optical Performance for Trigonal Mercury Sulfide29Hg-based chalcogenides: An intriguing class of infrared nonlinear optical materials128Ba 2 HgTe 5 : a Hg-based telluride with giant birefringence induced by linear [HgTe 2 ] units17Infrared nonlinear optical sulfide CsCd 4 In 5 S 12 exhibiting large second harmonic generation response16AgGaSe2-Inspired Nonlinear Optical Materials: Tetrel Selenides of Alkali Metals and Mercury34Ba 3 HgGa 2 S 7 : A Zero-Dimensional Quaternary Sulfide Featuring a Unique [Hg 2 Ga 4 S 14 ] 12– String and Exhibiting a High Photocurrent Response27[Sr 4 Cl 2 ][Si 3 S 9 ]: Ultrawide-bandgap salt-inclusion thiosilicate nonlinear optical material with unprecedented tri-polymerized [Si 3 S 9 ] clusters21A new infrared nonlinear optical material BaZnGeS 4 with a wide band gap and large nonlinear optical response34LnLiSiS4 (Ln = La and Ce): Promising infrared nonlinear optical materials designed by aliovalent substitution from SrCdSiS437Phase Competition and Strong SHG Responses of the Li2MIIMIVSe4 Family: Atom Response Theory Predictions versus Experimental Results24HgB2S4: A d10 Metal Thioborate with Giant Birefringence and Wide Band Gap31Synthesis, Crystal Structure, and Nonlinear-Optical Properties of a Diamond-Like Chalcogenide Cu 2 GeS 313KHg4Ga3S9: A Hg-Based Sulfide with Nonlinear-Optical Activity in the A–MII–MIII–Q (A = Alkali Metal; MII = d10 Metal; MIII = Ga, In; Q = S, Se) System17ACd 4 Ga 5 Te 12 (A = K, Rb, Cs): Tellurides with a Strong Nonlinear Optical Response and Purple Emission24BaCu2SiS4: A New Member of the AIIBI2MIVQ4 Chalcogenide Family with a Chiral Crystal Structure6A ll HgM IV S 4 (A ll = Sr, Ba, M IV = Si, Ge): A Series of Materials with Large Second Harmonic Generation Response and Wide Band Gaps27Cation substitution varieties of I-II2-III-VI4 semiconductors and their effects on electronic and phononic properties12Enhancing second harmonic generation response in infrared nonlinear optical material through Pb substitution: A study of LiPbSiS compound2Crystal structure, electronic structure, and optical properties of Cu4ZnGe2S7 and Cu4CdGe2S7: Polar diamond-like semiconductors exhibiting second harmonic generation10Flexible Anionic Groups‐Activated Structure Dissymmetry for Strong Nonlinearity in Ln 2 Ae 3 M IV 3 S 12 Family15Synthesis, crystal structure and optical properties of the first Hg-based polyselenide Ba2HgSe51Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates153Unveiling the physical properties of RbCu3MSe4 (M = Si, Ge) direct band gap semiconductors: A systematic first-principles study5Mechanochemical synthesis of rock salt-type Na 2 CaSnS 4 as a sodium-ion conductor0Exploring the functional properties of the diamond-like quaternary compound Li 2 ZnGeS 4 for potential energy applications: a theoretical approach2Structural Evolution and Optical Tunability of Diamond-Like Semiconductors Li 2 Zn 1– x Cd x SnS 4 , Li 2 CdSn(S 1– y Se y ) 4 , and Li 2 ZnSn(S 1– y Se y ) 44Ba 4 Al 4 SnS 12 : balancing bandgap and nonlinear optical performance in thioaluminate via multifunctional group engineering0Zn 0.7 Hg 0.3 Ga 2 Se 4 : a defect diamond-like selenide with a balanced band gap and nonlinear optical response0Discovery of Noncentrosymmetric Sr 3 As 2 S 7 and Sr 3 As 2 Se 2.5 S 4.5 Featuring As 3+ /As 5+ Coordination and Their Strong Nonlinear Optical Response2Harnessing tetrahedral diversity: The path to superior diamond-like IR NLO crystals13First-principles insights into LiXYSn (X = La, Lu; Y = Ni, Pd) compounds: promising narrow band gap semiconductors0First‐Principles Investigation of the Structural, Electronic, Optical, Elastic, and Thermal Properties of Defect Diamond‐Like Hg 3 P 2 S 80Alkali‐Metal Substitution in MCu 3 SiSe 4 (M ═ K, Rb): A First‐Principles Study of Electronic Structure, Bonding, Thermoelectric, and Optical Properties0Variation of Tetrahedrons and Cations Regulates LIDTs in 3D‐DL Structure MIR‐NLO Crystals0

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

    Chemistry of Materials · 2017-08-29

    Molin Zhou, Yi Jin Yang, Yangwu Guo, Zheshuai Lin, Jiyong Yao, Yicheng Wu, Chuangtian Chen

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

    Journal of the American Chemical Society · 2017-09-25

    Kui Wu, Bingbing Zhang, Zhihua Yang, Shilie Pan

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  3. 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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  4. First principle study of nonlinear optical crystals

    Acta Physica Sinica · 2018-01-01

    Fei Liang, Lin Zhe-Shuai, Yicheng Wu

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  5. 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

    Ruijiao Chen, Xiaowen Wu, Zhi Su

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  6. Synthesis, Crystal Structures, Optical Properties and Theoretical Calculations of Two Metal Chalcogenides Ba2AlSbS5 and Ba2GaBiSe5

    Crystals · 2018-04-13

    Xiaowen Wu, Xiaofeng Gu, Hui Pan, Yi Hu, Kui Wu

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  7. Nonbonding Electrons Driven Strong SHG Effect in Hg2GeSe4: Experimental and Theoretical Investigations

    Inorganic Chemistry · 2018-06-06

    Yangwu Guo, Fei Liang, Jiyong Yao, Zheshuai Lin, Wenlong Yin, Yicheng Wu, Chuangtian Chen

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  8. A review on structure-performance relationship toward the optimal design of infrared nonlinear optical materials with balanced performances

    Coordination Chemistry Reviews · 2018-09-20

    Kui Wu, Shilie Pan

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  9. Cu2EuMQ4 (M = Si, Ge; Q = S, Se): Syntheses, structure study and physical properties determination

    Journal of Solid State Chemistry · 2018-09-25

    Zongdong Sun, Yang Chi, Sheng‐Ping Guo

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  10. Adjustable optical nonlinearity in d 10 cations containing chalcogenides via dp hybridization interaction

    Dalton Transactions · 2019-01-01

    Jianian Cheng, Bing‐Hua Lei, Chen Zhou, Shilie Pan, Zhihua Yang

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  11. Synthesis, Structure, and Characterization of Two Mixed-Cation Quaternary Chalcogenides K2BaSnQ4 (Q = S, Se)

    Inorganic Chemistry · 2019-05-08

    Xiaoyu Luo, Zhuang Li, Fei Liang, Yangwu Guo, Yicheng Wu, Zheshuai Lin, Jiyong Yao

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  12. AHgSnQ4 (A = Sr, Ba; Q = S, Se): A Series of Hg-Based Infrared Nonlinear-Optical Materials with Strong Second-Harmonic-Generation Response and Good Phase Matchability

    Inorganic Chemistry · 2019-07-25

    Yangwu Guo, Fei Liang, Zhuang Li, Wenhao Xing, Zheshuai Lin, Jiyong Yao, A. Mar, Yicheng Wu

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  13. Li4HgSn2Se7: The First Second-Order Nonlinear Optical-Active Selenide in the I4–II–IV2–VI7 Diamond-like Family

    Crystal Growth & Design · 2019-09-09

    Yangwu Guo, Fei Liang, Zhuang Li, Wenhao Xing, Zheshuai Lin, Jiyong Yao, Yicheng Wu

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  14. A new family of quaternary thiosilicates SrA 2 SiS 4 (A = Li, Na, Cu) as promising infrared nonlinear optical crystals

    Journal of Materials Chemistry C · 2019-12-10

    Ya Feng Yang, Kui Wu, Xiaowen Wu, Bingbing Zhang, Lihua Gao

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  15. Rational design of infrared nonlinear optical chalcogenides by chemical substitution

    Coordination Chemistry Reviews · 2019-12-21

    Hua Lin, Wenbo Wei, Hong Chen, Xintao Wu, Qi‐Long Zhu

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  16. A highly distorted HgS 4 tetrahedron-induced moderate second-harmonic generation response of EuHgGeS 4

    Inorganic Chemistry Frontiers · 2020-01-01

    Mei Yan, Zongdong Sun, Wen‐Dong Yao, Wenfeng Zhou, Wenlong Liu, Sheng‐Ping Guo

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  17. A review of the AI2B II C IV DVI4 family as infrared nonlinear optical materials: the effect of each site on the structure and optical properties

    Chemical Communications · 2020-01-01

    Guangmao Li, Zhihua Yang, Junjie Li, Shilie Pan

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  18. Cd4SiQ6 (Q = S, Se): Ternary Infrared Nonlinear Optical Materials with Mixed Functional Building Motifs

    Crystal Growth & Design · 2020-03-11

    Jindong Chen, Chensheng Lin, Shunda Yang, Xiaotian Jiang, Shuangshuang Shi, Yingshuang Sun, Bingxuan Li, Shenghao Fang, Ning Ye

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  19. Ab initio prediction of the elastic, electronic and optical properties of a new family of diamond-like semiconductors, Li2HgMS4 (M = Si, Ge and Sn)

    Journal of Alloys and Compounds · 2020-06-10

    S. Alnujaim, Abdelmadjid Bouhemadou, Abdelhak Bedjaoui, Saad Bin-Omran, Yarub Al-Douri, R. Khenata, Said Maabed

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  20. Syntheses and crystal structures of the quaternary thiogermanates Cu4FeGe2S7and Cu4CoGe2S7

    Acta Crystallographica Section E Crystallographic Communications · 2020-06-19

    Andrew J. Craig, Stanislav S. Stoyko, Allyson Bonnoni, Jennifer A. Aitken

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  21. Inherent laws between tetrahedral arrangement pattern and optical performance in tetrahedron-based mid-infrared nonlinear optical materials

    Coordination Chemistry Reviews · 2020-06-29

    Weikang Wang, Dajiang Mei, Fei Liang, Jun Zhao, Yuandong Wu, Zheshuai Lin

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  22. α‑Li2ZnGeS4: A Wide-Bandgap Diamond-like Semiconductor with Excellent Balance between Laser-Induced Damage Threshold and Second Harmonic Generation Response

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  23. Synthesis and study of structural, optical, and electrical properties of nontoxic and earth-abundant Na2ZnSnS4 material

    Journal of Materials Science Materials in Electronics · 2020-09-15

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  24. Na4CdGe2S7: A Sodium-Rich Quaternary Wide-Band-Gap Chalcogenide with Two-Dimensional [Ge2CdS7]∞ Layers

    Inorganic Chemistry · 2020-10-28

    Shengzi Zhang, Fei Liang, Pifu Gong, Yi Jin Yang, Zheshuai Lin

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  25. Phase Matching, Strong Frequency Doubling, and Outstanding Laser-Induced Damage Threshold in the Biaxial, Quaternary Diamond-like Semiconductor Li 4 CdSn 2 S 7

    Chemistry of Materials · 2020-11-25

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  26. Cu 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 diamond

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  27. Unique Unilateral-Chelated Mode-Induced d–p−π Interaction Enhances Second-Harmonic Generation Response in New Ln3LiMS7 Family

    Chemistry of Materials · 2021-05-24

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  28. Highly Distorted [HgS 4 ] Motif-Driven Structural Symmetry Degradation and Strengthened Second-Harmonic Generation Response in the Defect Diamond-Like Chalcogenide Hg 3 P 2 S 8

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  29. Synthesis, structure, linear and nonlinear optical properties of noncentrosymmetric quaternary diamond-like semiconductors, Cu2ZnGeSe4 (CZGSe) and the novel Cu4ZnGe2Se7

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  30. Transition-metal-based chalcogenides: A rich source of infrared nonlinear optical materials

    Coordination Chemistry Reviews · 2021-08-26

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  31. Helical {[HgS]} n Chain-Induced Balanced Nonlinear-Optical Performance for Trigonal Mercury Sulfide

    Inorganic Chemistry · 2021-10-29

    Mei Yan, Wen‐Dong Yao, Wenlong Liu, Ru‐Ling Tang, Sheng‐Ping Guo

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  32. Hg-based chalcogenides: An intriguing class of infrared nonlinear optical materials

    Coordination Chemistry Reviews · 2021-12-09

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  33. Ba 2 HgTe 5 : a Hg-based telluride with giant birefringence induced by linear [HgTe 2 ] units

    Inorganic Chemistry Frontiers · 2022-01-01

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  34. Infrared nonlinear optical sulfide CsCd 4 In 5 S 12 exhibiting large second harmonic generation response

    Journal of Materials Chemistry C · 2022-01-01

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  35. AgGaSe2-Inspired Nonlinear Optical Materials: Tetrel Selenides of Alkali Metals and Mercury

    Chemistry of Materials · 2022-06-26

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  36. Ba 3 HgGa 2 S 7 : A Zero-Dimensional Quaternary Sulfide Featuring a Unique [Hg 2 Ga 4 S 14 ] 12– String and Exhibiting a High Photocurrent Response

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  37. [Sr 4 Cl 2 ][Si 3 S 9 ]: Ultrawide-bandgap salt-inclusion thiosilicate nonlinear optical material with unprecedented tri-polymerized [Si 3 S 9 ] clusters

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  38. A new infrared nonlinear optical material BaZnGeS 4 with a wide band gap and large nonlinear optical response

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  39. LnLiSiS4 (Ln = La and Ce): Promising infrared nonlinear optical materials designed by aliovalent substitution from SrCdSiS4

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  40. Phase Competition and Strong SHG Responses of the Li2MIIMIVSe4 Family: Atom Response Theory Predictions versus Experimental Results

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  41. HgB2S4: A d10 Metal Thioborate with Giant Birefringence and Wide Band Gap

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  42. Synthesis, Crystal Structure, and Nonlinear-Optical Properties of a Diamond-Like Chalcogenide Cu 2 GeS 3

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  43. KHg4Ga3S9: A Hg-Based Sulfide with Nonlinear-Optical Activity in the A–MII–MIII–Q (A = Alkali Metal; MII = d10 Metal; MIII = Ga, In; Q = S, Se) System

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  44. ACd 4 Ga 5 Te 12 (A = K, Rb, Cs): Tellurides with a Strong Nonlinear Optical Response and Purple Emission

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  45. BaCu2SiS4: A New Member of the AIIBI2MIVQ4 Chalcogenide Family with a Chiral Crystal Structure

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  46. A ll HgM IV S 4 (A ll = Sr, Ba, M IV = Si, Ge): A Series of Materials with Large Second Harmonic Generation Response and Wide Band Gaps

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  47. Cation substitution varieties of I-II2-III-VI4 semiconductors and their effects on electronic and phononic properties

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  48. Enhancing second harmonic generation response in infrared nonlinear optical material through Pb substitution: A study of LiPbSiS compound

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  49. Crystal structure, electronic structure, and optical properties of Cu4ZnGe2S7 and Cu4CdGe2S7: Polar diamond-like semiconductors exhibiting second harmonic generation

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  50. Flexible Anionic Groups‐Activated Structure Dissymmetry for Strong Nonlinearity in Ln 2 Ae 3 M IV 3 S 12 Family

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