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RESEARCH PAPER · Inorganic Chemistry · 2018

Prediction and Characterization of NaGaS2, A High Thermal Conductivity Mid-Infrared Nonlinear Optical Material for High-Power Laser Frequency Conversion

Dianwei Hou, Arun S. Nissimagoudar, Qiang Bian, Kui Wu, Shilie Pan, Wu Li, Zhihua Yang

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Prediction and Characterization of NaGaS2, A High Thermal Conductivity Mid-Infrared Nonlinear Optical Material for High-Power Laser Frequency ConversionOriginalMolecular Disorder Induced by the Application of an External Magnetic Field during Crystal Growth3Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO 3 /BO 3 F Ratio in Layers99Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers24Prediction of ternary fluorooxoborates with coplanar triangular units [BO x F 3−x ] x− from first-principles13(Na0.60Ba0.70)Ga2Se4: An Infrared Nonlinear Optical Crystal Designed using AgGaSe2 as the Template38Theoretical study of mechanical, thermal and optical properties of a newly predicted tetragonal NaGaS26NaGaS2: An Elusive Layered Compound with Dynamic Water Absorption and Wide‐Ranging Ion‐Exchange Properties26NaGaS2: An Elusive Layered Compound with Dynamic Water Absorption and Wide‐Ranging Ion‐Exchange Properties8Theoretical Study on the Intrinsic Source of the Large Thermal Conductivity of Li-Based Chalcogenide Nonlinear Optical Crystals: From AgGaS2 to LiGaS215KInSi1.32Sn0.68Se6: An Infrared Nonlinear Optical Material Containing Three Types of Tetrahedral Units19Unusual Atmospheric Water Trapping and Water Induced Reversible Restacking of 2D Gallium Sulfide Layers in NaGaS2 Formed by Supertetrahedral Building Unit31Chalcophosphates: A Treasure House of Infrared Nonlinear Optical Materials75Role of lone-pair electrons in determining the thermal transport behavior of LiAsS 2 : first-principles investigation5A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials92Electronic and optical properties of NaGaS2 compound: a first principles calculations1Toward the Rational Design of Mid‐Infrared Nonlinear Optical Materials with Targeted Properties via a Multi‐Level Data‐Driven Approach110NaGa3Se5: An Infrared Nonlinear Optical Material with Balanced Performance Contributed by Complex {[Ga3Se5]−}∞ Anionic Network14The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material104Screening Nitrides with High Debye Temperatures as Nonlinear Optical Materials19Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance9Predicting Diamond-like Nitrides as Infrared Nonlinear Optical Materials with High Thermal Conductivity20Mechanochemical Synthesis and Study of the Local Structure of NaGaS2 Glass and Glass–Ceramics4Metal-sulfide materials for ethane conversion in presence of CO20Biomarker detection using GST-based permittivity-asymmetric metasurface9Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides12Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides48{[In2S7]8–}∞ Chain and Isolated HgS4 Planar Unit Constructed One-Dimensional Pentanary Sulfide K2Ba7HgIn4S16 Exhibiting Nonlinear-Optical Activity10Lattice thermal conductivity of two-dimensional CrB4 and MoB4 monolayers against Slack’s guideline7A Machine Learning Study on High Thermal Conductivity Assisted to Discover Chalcogenides with Balanced Infrared Nonlinear Optical Performance58Ga-based IR nonlinear optical materials: Synthesis, structures, and properties65Layered Chalcogenide Scintillators Enabled by Reversible Hydrous-Induced Phase Transformation for High-Resolution X-ray Imaging9Bridgman growth and characterizations of nonlinear optical crystal La3Ga5.5Nb0.5O140Nonlinear optical studies of Bismuth-doped Titanium di-oxide colloids achieved by femtosecond Z-Scan technique7Computer‐Aided Development of New Nonlinear Optical Materials38Computer‐Aided Development of New Nonlinear Optical Materials14Prediction and Evaluation of Li 2 ZnS 2 Crystals as Mid‐Infrared Nonlinear Optical Material with High Thermal Conductivity7{[Ge 2 S 7 ] 6– } ∞ Chains-Mediated Framework Reorganization Triggers Dimensional Upgrade and Infrared Nonlinear Optical Response3Giant Birefringence and Ultrahigh Thermal Conductivity in Layered MgMoN 20

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  1. Molecular Disorder Induced by the Application of an External Magnetic Field during Crystal Growth

    The Journal of Physical Chemistry C · 2019-05-31

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  2. Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO 3 /BO 3 F Ratio in Layers

    Angewandte Chemie International Edition · 2019-06-30

    Bingbing Zhang, Evgenii Tikhonov, Congwei Xie, Zhihua Yang, Shilie Pan

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  3. Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers

    Angewandte Chemie · 2019-07-01

    Bingbing Zhang, Evgenii Tikhonov, Congwei Xie, Zhihua Yang, Shilie Pan

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  4. Prediction of ternary fluorooxoborates with coplanar triangular units [BO x F 3−x ] x− from first-principles

    Dalton Transactions · 2020-01-01

    Zhonglei Wei, Wenyao Zhang, Hao Zeng, Hao Li, Zhihua Yang, Shilie Pan

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  5. (Na0.60Ba0.70)Ga2Se4: An Infrared Nonlinear Optical Crystal Designed using AgGaSe2 as the Template

    Inorganic Chemistry · 2020-03-03

    Yanan Li, Huaiguo Xue, Sheng‐Ping Guo

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  6. Theoretical study of mechanical, thermal and optical properties of a newly predicted tetragonal NaGaS2

    Solid State Communications · 2020-03-13

    Chunying Zuo, Cheng Zhong

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  7. NaGaS2: An Elusive Layered Compound with Dynamic Water Absorption and Wide‐Ranging Ion‐Exchange Properties

    Angewandte Chemie International Edition · 2020-04-01

    Vladislav V. Klepov, Anna A. Berseneva, Kristen A. Pace, Vancho Kocevski, Mengqi Sun, Peng Qiu, Hui Wang, Fanglin Chen, Theodore M. Besmann, Hans‐Conrad zur Loye

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  8. NaGaS2: An Elusive Layered Compound with Dynamic Water Absorption and Wide‐Ranging Ion‐Exchange Properties

    Angewandte Chemie · 2020-04-01

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  9. Theoretical Study on the Intrinsic Source of the Large Thermal Conductivity of Li-Based Chalcogenide Nonlinear Optical Crystals: From AgGaS2 to LiGaS2

    Crystal Growth & Design · 2020-04-15

    Lei Wei, Yangbin Fu, Jueru Li, Jing‐Feng Li, Xianshun Lv, Yuguo Yang, Huadi Zhang, Xuping Wang, Bing Liu, Jixue Zhou

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  10. KInSi1.32Sn0.68Se6: An Infrared Nonlinear Optical Material Containing Three Types of Tetrahedral Units

    Inorganic Chemistry · 2020-04-21

    Xiaohui Li, Yiting Chen, Huaiguo Xue, Sheng‐Ping Guo

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  11. Unusual Atmospheric Water Trapping and Water Induced Reversible Restacking of 2D Gallium Sulfide Layers in NaGaS2 Formed by Supertetrahedral Building Unit

    Chemistry of Materials · 2020-06-01

    Amit Adhikary, Hooman Yaghoobnejad Asl, Prashanth Sandineni, Srikanth Balijapelly, Sudip Mohapatra, Sajal Khatua, Sanjit Konar, Nikolay Gerasimchuk, Aleksandr Chernatynskiy, Amitava Choudhury

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  12. Chalcophosphates: A Treasure House of Infrared Nonlinear Optical Materials

    Crystal Growth & Design · 2020-10-23

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  13. Role of lone-pair electrons in determining the thermal transport behavior of LiAsS 2 : first-principles investigation

    CrystEngComm · 2021-01-01

    Guojun Liang, Shijun Li, Yanlu Li, Lei Wei, Xian Zhao

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  14. A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

    Frontiers in Materials · 2021-12-15

    Rehana Bano, Maria Asghar, Khurshid Ayub, Tariq Mahmood, Javed Iqbal M, Sobia Tabassum, Rozalina Binti Zakaria, Mazhar Amjad Gilani

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  15. Electronic and optical properties of NaGaS2 compound: a first principles calculations

    Optical and Quantum Electronics · 2022-01-04

    M. Atieh, Iman Motie, Ali Bakhshayeshi

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  16. Toward the Rational Design of Mid‐Infrared Nonlinear Optical Materials with Targeted Properties via a Multi‐Level Data‐Driven Approach

    Advanced Functional Materials · 2022-03-03

    Wenbing Cai, Ailijiang Abudurusuli, Congwei Xie, Evgenii Tikhonov, Junjie Li, Shilie Pan, Zhihua Yang

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  17. NaGa3Se5: An Infrared Nonlinear Optical Material with Balanced Performance Contributed by Complex {[Ga3Se5]−}∞ Anionic Network

    Inorganic Chemistry · 2022-03-28

    Qian-Ting Xu, Shanshan Han, Jia-Nuo Li, Sheng‐Ping Guo

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

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

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  19. Screening Nitrides with High Debye Temperatures as Nonlinear Optical Materials

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  20. Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance

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  21. Predicting Diamond-like Nitrides as Infrared Nonlinear Optical Materials with High Thermal Conductivity

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  22. Mechanochemical Synthesis and Study of the Local Structure of NaGaS2 Glass and Glass–Ceramics

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    L. Verger, Julien Trébosc, Benoı̂t Baptiste, Éric Furet, Killian Dénoue, Jiajie Zhang, François Cheviré, David Le Coq, Laurent Calvez, Olivier Lafon, Olivier Hernandez

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  23. Metal-sulfide materials for ethane conversion in presence of CO2

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  25. Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides

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  27. {[In2S7]8–}∞ Chain and Isolated HgS4 Planar Unit Constructed One-Dimensional Pentanary Sulfide K2Ba7HgIn4S16 Exhibiting Nonlinear-Optical Activity

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  28. Lattice thermal conductivity of two-dimensional CrB4 and MoB4 monolayers against Slack’s guideline

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  29. A Machine Learning Study on High Thermal Conductivity Assisted to Discover Chalcogenides with Balanced Infrared Nonlinear Optical Performance

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

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  31. Layered Chalcogenide Scintillators Enabled by Reversible Hydrous-Induced Phase Transformation for High-Resolution X-ray Imaging

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  32. Bridgman growth and characterizations of nonlinear optical crystal La3Ga5.5Nb0.5O14

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  36. Prediction and Evaluation of Li 2 ZnS 2 Crystals as Mid‐Infrared Nonlinear Optical Material with High Thermal Conductivity

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  37. {[Ge 2 S 7 ] 6– } ∞ Chains-Mediated Framework Reorganization Triggers Dimensional Upgrade and Infrared Nonlinear Optical Response

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