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RESEARCH PAPER · Inorganic Chemistry · 2018

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)

Leyan Nian, Kui Wu, Guijie He, Zhihua Yang, Shilie Pan

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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)OriginalStrong Infrared Nonlinear Optical Efficiency and High Laser Damage Threshold Realized in Quaternary Alkali Metal Sulfides Na2Ga2MS6 (M = Ge, Sn) Containing Mixed Nonlinear Optically Active Motifs48Modifying Disordered Sites with Rational Cations to Regulate Band-Gaps and Second Harmonic Generation Responses Markedly: Ba6Li2ZnSn4S16 vs Ba6Ag2ZnSn4S16 vs Ba6Li2.67Sn4.33S1625Zn 3 P 2 S 8 : A Promising Infrared Nonlinear-Optical Material with Excellent Overall Properties69Synthesis, crystal structures and nonlinear optical properties of polymorphism: α- and β-RbHgI3·H2O18Cu2EuMQ4 (M = Si, Ge; Q = S, Se): Syntheses, structure study and physical properties determination26A 2 SrM IV S 4 (A = Li, Na; M IV = Ge, Sn) concurrently exhibiting wide bandgaps and good nonlinear optical responses as new potential infrared nonlinear optical materials78Centric-to-acentric structure transformation induced by a stereochemically active lone pair: a new insight for design of IR nonlinear optical materials90Metal-cation substitutions induced the enhancement of second harmonic generation in A 8 BS 6 (A = Cu, and Ag; B = Si, Ge, and Sn)14First-principles investigation of structural, electronic, optical and thermodynamic properties of KAg2SbS412Synthesis, 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 Matchability76BaCuSiTe 3 : A Noncentrosymmetric Semiconductor with CuTe 4 Tetrahedra and Ethane-like Si 2 Te 6 Units11Novel Cu2BaSn(S,Se)4 thin film fabricated by solution process and its application in solar cells7LiBa2MIIIQ4 (MIII = Al, Ga, In; Q = S, Se): A Series of Metal Chalcogenides with a Structural Transition12A 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 properties59Mixed-metal thiophosphate CuCd 3 PS 6 : an infrared nonlinear optical material activated by its three-in-one tetrahedra-stacking architecture33Infrared Nonlinear Optical Polymorphs α- and β-SrCu 2 SnS 4 Exhibiting Large Second Harmonic Generation Responses with Requisite Phase-Matching Behavior44One-Dimensional Double Chains in Sodium-Based Quaternary Chalcogenides Displaying Intriguing Red Emission and Large Optical Anisotropy17Structural Tolerance Factor Approach to Defect-Resistant I2-II-IV-X4 Semiconductor Design38AGaSnS4 (A = Rb, Cs): Three sulfides and their structure diversity8An assessment of the structural, electronic, optical and thermoelectric properties of the BaAg2GeS4 compound11Mild solvothermal syntheses and characterizations of two layered sulfides Ba2Cu2Cd2S5 and Ba3Cu4Hg4S915Inherent laws between tetrahedral arrangement pattern and optical performance in tetrahedron-based mid-infrared nonlinear optical materials130Synthesis, crystal structure, and electronic structure of Li2PbSiS4: a quaternary thiosilicate with a compressed chalcopyrite-like structure4From AgGaS 2 to AgHgPS 4 : vacancy defects and highly distorted HgS 4 tetrahedra double-induced remarkable second-harmonic generation response67Aliovalent-cation-substitution-induced structure transformation: a new path toward high-performance IR nonlinear optical materials47Applying band gap engineering to tune the linear optical and nonlinear optical properties of noncentrosymmetric chalcogenides La 4 Ge 3 Se x S 12− x ( x = 0, 2, 4, 6, 8, 10)21Syntheses of five new layered quaternary chalcogenides SrScCuSe 3 , SrScCuTe 3 , BaScCuSe 3 , BaScCuTe 3 , and BaScAgTe 3 : crystal structures, thermoelectric properties, and electronic structures62Halonitrides Zn 2 NX (X=Cl,Br): Novel Mid-Infrared Nonlinear Optical Materials30Li 4 MgGe 2 S 7 : The First Alkali and Alkaline‐Earth Diamond‐Like Infrared Nonlinear Optical Material with Exceptional Large Band Gap213Li4MgGe2S7: The First Alkali and Alkaline‐Earth Diamond‐Like Infrared Nonlinear Optical Material with Exceptional Large Band Gap15Highly 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 846Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag2SrSiS4 and Ag2SrGeS420Transition-metal-based chalcogenides: A rich source of infrared nonlinear optical materials184High-Throughput Screening of Quaternary Compounds and New Insights for Excellent Thermoelectric Performance13Ultralow thermal conductivity of thermoelectric compound Ag2BaGeSe46AAg 3 Ga 8 Se 14 (A = Rb, Cs): second-harmonic generation responses realized through the parallel arrangement of AgSe 4 and GaSe 4 tetrahedrons5Unprecedented mid-infrared nonlinear optical materials achieved by crystal structure engineering, a case study of (KX)P 2 S 6 (X = Sb, Bi, Ba)59Cubic Crystal Structure Formation and Optical Properties within the Ag–BII–MIV–X (BII = Sr, Pb; MIV = Si, Ge, Sn; X = S, Se) Family of Semiconductors8NaBaBS3: A Promising Infrared Functional Material with Large Birefringence Induced by π-Conjugated [BS3] Units32A comprehensive review on metal chalcogenides with three-dimensional frameworks for infrared nonlinear optical applications114(Na0.74Ag1.26)BaSnS4: A New AgGaS2‐Type Nonlinear Optical Sulfide with a Wide Band Gap and High Laser Induced Damage Threshold14Solvothermal syntheses, crystal structures, and photocurrent responses of quaternary sulfides RbAgZnS2 and Cs2Ag2Zn2S45Syntheses, crystal structures, photocatalysis, and photoelectric responses of quaternary sulfides ACuZnS2 (A = K, Rb, Cs)7Wide band gaps in nonlinear optical materials AMgAgGa6S11 (A = K, Rb) achieved by the incorporation of dual s-block elements in Ag-based sulfide11BaCu2SiS4: A New Member of the AIIBI2MIVQ4 Chalcogenide Family with a Chiral Crystal Structure6Multi-step cation substitution facilitating the exploration of potential infrared nonlinear optical materials6Infrared nonlinear optical materials with multiple strongly ionic cations5Moisture-Stable Chalcogenide Solid Electrolytes in Li2BMQ4 (B = Ca, Sr, and Ba; M = Si, Ge, and Sn; Q = O, S, and Se) Systems20Large Mid-Infrared Second-Harmonic Generation in Eu(II)-Based Quaternary Chalcogenides19First principles study of multifunctional properties of Ga- and Tl-based quaternary materials for energy applications5NaCaGa 3 S 6 : a mixed alkali metal and alkaline earth metal sulfide with a distinctive [Ga 5 S 10 ] ∞ layered framework0Flux-Assisted Boron Chalcogen Mixture (BCM) Method for Synthesizing Mixed Chalcogenide Semiconductors (AkRE 2 Si 2 Se x S 8– x and CaRE 2 Si 2 Se 8 ) ( Ak = Ca and Sr; RE = La, Ce, Pr, Nd, and Sm): Investigation of Their Magnetic and Optical Properties0Crystal structures and electronic structures of SrSiSe 3 and BaGeSe 30Synthesis, structure and characterization of a new glycolate: sodium glycolate–glycolic acid (1/1)3SrMnGeS 4 : A Two-Dimensional Layered Chalcogenide with Magnetic Triangular Lattice0Hydrothermal Synthesis and Electronic and Optical Characterization of Ag 2 (NH 4 )AsS 40NaGa2PS6: A Noncentrosymmetric Thiophosphate with Wide Band Gap and High Laser-Induced Damage Threshold0Investigating Nonlinear Optical and Thermal Properties in Sr2SiSe4 through Noncentrosymmetric Crystal Structure Comparison with Sr2SnSe41Diamond-like quaternary chalcogenides A2VAgS4 (A = K, Rb, Cs) as earth-abundant candidates for near-room-temperature thermoelectric waste-heat recovery: a first-principles study0

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  1. Strong Infrared Nonlinear Optical Efficiency and High Laser Damage Threshold Realized in Quaternary Alkali Metal Sulfides Na2Ga2MS6 (M = Ge, Sn) Containing Mixed Nonlinear Optically Active Motifs

    Inorganic Chemistry · 2018-05-29

    Shu‐Fang Li, Xiao‐Ming Jiang, Bin‐Wen Liu, Dong Yan, Hui‐Yi Zeng, Guo‐Cong Guo

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  2. Modifying Disordered Sites with Rational Cations to Regulate Band-Gaps and Second Harmonic Generation Responses Markedly: Ba6Li2ZnSn4S16 vs Ba6Ag2ZnSn4S16 vs Ba6Li2.67Sn4.33S16

    Crystal Growth & Design · 2018-08-16

    Ruihuan Duan, Rui‐An Li, Pengfei Liu, Hua Lin, Yue Wang, Li‐Ming Wu

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  3. Zn 3 P 2 S 8 : A Promising Infrared Nonlinear-Optical Material with Excellent Overall Properties

    Inorganic Chemistry · 2018-08-22

    Zhuang Li, Xingxing Jiang, Molin Zhou, Yangwu Guo, Xiaoyu Luo, Yicheng Wu, Zheshuai Lin, Jiyong Yao

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  4. Synthesis, crystal structures and nonlinear optical properties of polymorphism: α- and β-RbHgI3·H2O

    Journal of Alloys and Compounds · 2018-09-04

    Ling Huang, Qian Wang, Fangfang He, Xiaoyan Liu, Ziwei Chen, Wen Jun He, Xueying Luo, Daojiang Gao, Jian Bi, Guohong Zou

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  5. 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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  6. A 2 SrM IV S 4 (A = Li, Na; M IV = Ge, Sn) concurrently exhibiting wide bandgaps and good nonlinear optical responses as new potential infrared nonlinear optical materials

    Chemical Science · 2019-01-01

    Kui Wu, Yu Chu, Zhihua Yang, Shilie Pan

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  7. Centric-to-acentric structure transformation induced by a stereochemically active lone pair: a new insight for design of IR nonlinear optical materials

    Journal of Materials Chemistry C · 2019-01-01

    Hua Lin, Yanyan Li, Mengyue Li, Zuju Ma, Li‐Ming Wu, Xintao Wu, Qi‐Long Zhu

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

    New Journal of Chemistry · 2019-01-01

    Le Gao, Ming‐Hsien Lee, Jun Zhang

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  9. First-principles investigation of structural, electronic, optical and thermodynamic properties of KAg2SbS4

    Computational Condensed Matter · 2019-02-02

    Saadi Berri, N. Bouarissa, Mouloud Oumertem, Sabah Chami

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  10. 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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  11. 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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  12. BaCuSiTe 3 : A Noncentrosymmetric Semiconductor with CuTe 4 Tetrahedra and Ethane-like Si 2 Te 6 Units

    Inorganic Chemistry · 2019-08-20

    Parisa Jafarzadeh, Luke T. Menezes, Mengyang Cui, Abdeljalil Assoud, Weiguo Zhang, P. Shiv Halasyamani, Holger Kleinke

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  13. Novel Cu2BaSn(S,Se)4 thin film fabricated by solution process and its application in solar cells

    Superlattices and Microstructures · 2019-08-30

    Yong Zhu Cui, Junye Tong, Hongmei Shao, Gang Wang, Daocheng Pan

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  14. LiBa2MIIIQ4 (MIII = Al, Ga, In; Q = S, Se): A Series of Metal Chalcogenides with a Structural Transition

    Inorganic Chemistry · 2019-09-12

    Ailijiang Abudurusuli, Kui Wu, Junjie Li, Alimujiang Yalikun, Zhihua Yang, Shilie Pan

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  15. 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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  16. 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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  17. 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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  18. 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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  19. Mixed-metal thiophosphate CuCd 3 PS 6 : an infrared nonlinear optical material activated by its three-in-one tetrahedra-stacking architecture

    Journal of Materials Chemistry C · 2020-01-01

    Zhuang Li, Shengzi Zhang, Wenhao Xing, Yangwu Guo, Chunxiao Li, Zheshuai Lin, Jiyong Yao, Yicheng Wu

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  20. Infrared Nonlinear Optical Polymorphs α- and β-SrCu 2 SnS 4 Exhibiting Large Second Harmonic Generation Responses with Requisite Phase-Matching Behavior

    Chemistry of Materials · 2020-01-21

    Ya Feng Yang, Kui Wu, Bingbing Zhang, Xiaowen Wu, Ming‐Hsien Lee

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  21. One-Dimensional Double Chains in Sodium-Based Quaternary Chalcogenides Displaying Intriguing Red Emission and Large Optical Anisotropy

    Inorganic Chemistry · 2020-01-30

    Ya Feng Yang, Kui Wu, Bingbing Zhang, Xiaowen Wu, Ming‐Hsien Lee

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  22. Structural Tolerance Factor Approach to Defect-Resistant I2-II-IV-X4 Semiconductor Design

    Chemistry of Materials · 2020-01-30

    Jon‐Paul Sun, Garrett C. McKeown Wessler, Tianlin Wang, Tong Zhu, Volker Blüm, David B. Mitzi

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  23. AGaSnS4 (A = Rb, Cs): Three sulfides and their structure diversity

    Journal of Solid State Chemistry · 2020-02-04

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  24. An assessment of the structural, electronic, optical and thermoelectric properties of the BaAg2GeS4 compound

    Journal of Solid State Chemistry · 2020-02-14

    Mosayeb Naseri, D.M. Hoat, Rodrigo Ponce-Pérez, Juan Francisco Rivas-Silva, Gregorio H. Cocoletzi

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  25. Mild solvothermal syntheses and characterizations of two layered sulfides Ba2Cu2Cd2S5 and Ba3Cu4Hg4S9

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

    Coordination Chemistry Reviews · 2020-06-29

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  27. Synthesis, crystal structure, and electronic structure of Li2PbSiS4: a quaternary thiosilicate with a compressed chalcopyrite-like structure

    Acta Crystallographica Section C Structural Chemistry · 2020-12-04

    Stanislav S. Stoyko, Andrew J. Craig, Joshua W. Kotchey, Jennifer A. Aitken

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  28. From AgGaS 2 to AgHgPS 4 : vacancy defects and highly distorted HgS 4 tetrahedra double-induced remarkable second-harmonic generation response

    Journal of Materials Chemistry C · 2020-12-12

    Wenhao Xing, Naizheng Wang, Chunlan Tang, Chunxiao Li, Zheshuai Lin, Jiyong Yao, Wenlong Yin, Bin Kang

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  29. Aliovalent-cation-substitution-induced structure transformation: a new path toward high-performance IR nonlinear optical materials

    Journal of Materials Chemistry C · 2021-01-01

    Chang Liu, Shenghua Zhou, Yu Xiao, Chao Zhang, Hua Lin, Yi Liu

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  30. Applying band gap engineering to tune the linear optical and nonlinear optical properties of noncentrosymmetric chalcogenides La 4 Ge 3 Se x S 12− x ( x = 0, 2, 4, 6, 8, 10)

    Inorganic Chemistry Frontiers · 2021-01-01

    Gary Cicirello, Kui Wu, Bingbing Zhang, Jian Wang

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  31. Syntheses of five new layered quaternary chalcogenides SrScCuSe 3 , SrScCuTe 3 , BaScCuSe 3 , BaScCuTe 3 , and BaScAgTe 3 : crystal structures, thermoelectric properties, and electronic structures

    Inorganic Chemistry Frontiers · 2021-01-01

    Mohd Ishtiyak, Subhendu Jana, R. Karthikeyan, M. Ramesh, Bikash Tripathy, Sairam K. Malladi, Manish K. Niranjan, Jai Prakash

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  32. Halonitrides Zn 2 NX (X=Cl,Br): Novel Mid-Infrared Nonlinear Optical Materials

    Chemistry of Materials · 2021-02-02

    Xin Lei Zhao, Chensheng Lin, Jindong Chen, Min Luo, Feng Xu, Shunda Yang, Shuangshuang Shi, Bingxuan Li, Ning Ye

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  33. Li 4 MgGe 2 S 7 : The First Alkali and Alkaline‐Earth Diamond‐Like Infrared Nonlinear Optical Material with Exceptional Large Band Gap

    Angewandte Chemie International Edition · 2021-07-24

    Ailijiang Abudurusuli, Junben Huang, Peng Wang, Zhihua Yang, Shilie Pan, Junjie Li

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  34. Li4MgGe2S7: The First Alkali and Alkaline‐Earth Diamond‐Like Infrared Nonlinear Optical Material with Exceptional Large Band Gap

    Angewandte Chemie · 2021-07-24

    Ailijiang Abudurusuli, Junben Huang, Peng Wang, Zhihua Yang, Shilie Pan, Junjie Li

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  35. 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

    ACS Applied Materials & Interfaces · 2021-07-28

    Wenhao Xing, Fei Liang, Chunlan Tang, Ece Uykur, Zheshuai Lin, Jiyong Yao, Wenlong Yin, Bin Kang

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  36. Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag2SrSiS4 and Ag2SrGeS4

    Inorganic Chemistry · 2021-07-28

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

    Coordination Chemistry Reviews · 2021-08-26

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  38. High-Throughput Screening of Quaternary Compounds and New Insights for Excellent Thermoelectric Performance

    The Journal of Physical Chemistry C · 2021-11-08

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  39. Ultralow thermal conductivity of thermoelectric compound Ag2BaGeSe4

    AIP Advances · 2021-12-01

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  40. AAg 3 Ga 8 Se 14 (A = Rb, Cs): second-harmonic generation responses realized through the parallel arrangement of AgSe 4 and GaSe 4 tetrahedrons

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  41. Unprecedented mid-infrared nonlinear optical materials achieved by crystal structure engineering, a case study of (KX)P 2 S 6 (X = Sb, Bi, Ba)

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  42. Cubic Crystal Structure Formation and Optical Properties within the Ag–BII–MIV–X (BII = Sr, Pb; MIV = Si, Ge, Sn; X = S, Se) Family of Semiconductors

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  43. NaBaBS3: A Promising Infrared Functional Material with Large Birefringence Induced by π-Conjugated [BS3] Units

    Chemistry of Materials · 2022-05-25

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  44. A comprehensive review on metal chalcogenides with three-dimensional frameworks for infrared nonlinear optical applications

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  45. (Na0.74Ag1.26)BaSnS4: A New AgGaS2‐Type Nonlinear Optical Sulfide with a Wide Band Gap and High Laser Induced Damage Threshold

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  46. Solvothermal syntheses, crystal structures, and photocurrent responses of quaternary sulfides RbAgZnS2 and Cs2Ag2Zn2S4

    Journal of Solid State Chemistry · 2022-08-10

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  47. Syntheses, crystal structures, photocatalysis, and photoelectric responses of quaternary sulfides ACuZnS2 (A = K, Rb, Cs)

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  48. Wide band gaps in nonlinear optical materials AMgAgGa6S11 (A = K, Rb) achieved by the incorporation of dual s-block elements in Ag-based sulfide

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

    Zeitschrift für anorganische und allgemeine Chemie · 2023-09-08

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  50. Multi-step cation substitution facilitating the exploration of potential infrared nonlinear optical materials

    Inorganic Chemistry Frontiers · 2024-01-01

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