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RESEARCH PAPER · Journal of the American Chemical Society · 2022

Low Thermal Conductivity in Heteroanionic Materials with Layers of Homoleptic Polyhedra

Chi Zhang, Jiangang He, Rebecca McClain, Hongyao Xie, Songting Cai, Lauren N. Walters, Jiahong Shen, Fenghua Ding, Xiuquan Zhou, Christos D. Malliakas, James M. Rondinelli, Mercouri G. Kanatzidis, Chris M. Wolverton, Vinayak P. Dravid, Kenneth Reinhard Poeppelmeier

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Low Thermal Conductivity in Heteroanionic Materials with Layers of Homoleptic PolyhedraOriginalUnraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials14Computationally accelerated discovery of functional and structural Heusler materials14Radical Hybrids with Multiple Responses to Thermal Stimuli via Electron Transfer9ACuZrQ 3 (A = Rb, Cs; Q = S, Se, Te): Direct Bandgap Semiconductors and Metals with Ultralow Thermal Conductivity29Structure, electrical and thermal properties of single-crystal BaCuGdTe 36Theoretical Prediction of Thermoelectric Performance for Layered LaAgOX (X = S, Se) Materials in Consideration of the Four‐Phonon and Multiple Carrier Scattering Processes49Sr(Ag 1− x Li x ) 2 Se 2 and [Sr 3 Se 2 ][(Ag 1− x Li x ) 2 Se 2 ] Tunable Direct Band Gap Semiconductors5Sr(Ag1−xLix)2Se2 and [Sr3Se2][(Ag1−xLix)2Se2] Tunable Direct Band Gap Semiconductors0Ba3GeTeS4: A new quaternary heteroanionic chalcogenide semiconductor8The Crystal Structure of BaZn2Se2(OH)2 Featuring Brownmillerite‐Type Layers0Heteroanionic LaBrVIO4 (VI = Mo, W): Excellence in Both Nonlinear Optical Properties and Photoluminescent Properties11Local symmetry distortion induced anomalous thermal conduction in thermoelectric layered oxyselenides28Directional Control of the Electronic and Phonon Transport Properties in the Ferroelastic PtSe27Chemical perspectives on heteroanionic compounds: a potential playground for multiferroics7Optoelectronic properties of BiCuOSe p-type oxychalcogenides2Structural and optoelectronic studies of BiCuOS semiconductor: A potential photoconverter2Single‐Step Synthesis of An Ideal Chain Antiferromagnet [H 2 (4,4′‐bipyridyl)](H 3 O) 2 Fe 2 F 10 with Spin S =5/20Single‐Step Synthesis of An Ideal Chain Antiferromagnet [H 2 (4,4′‐bipyridyl)](H 3 O) 2 Fe 2 F 10 with Spin S =5/26New layered organic-inorganic superlattice with bilayer linear molecules for superhigh heat insulation3La2O2MQ2 phases: Stability and synthetic challenges0Lone Pair Induced 1D Character and Weak Cation–Anion Interactions: Two Ingredients for Low Thermal Conductivity in Mixed-Anion Metal Chalcohalide CuBiSCl237Synergistic effect of lone-pair electron and atomic distortion in introducing anomalous phonon transport in layered PbXSeF (X= Cu, Ag) compounds with low lattice thermal conductivity15Low Lattice Thermal Conductivity and Anisotropic Thermal Transport Properties of the Layered BiAgOTe Material in Consideration of Four-Phonon Scattering: A First-Principles Investigation9Synergistically optimizing electrical and thermal transport in layered BiCuSeO via biaxial strain modulation18Low lattice thermal conductivity driven by weak interlayer interaction and acoustic–optical coupling in the SrZnSbF thermoelectric material6Wide-ranging predictions of new stable compounds powered by recommendation engines12Impact of lattice distortions and overdamped vibrations on the structural properties and thermal transport of strongly anharmonic AgSnSbTe 3 crystals17Synergistically Tuning Thermoelectric Properties of BaCdPF via Strain Engineering4Dimensional Evolution Guides Property Control in the A n Cu 4– n TiS 4 Semiconductor Series6Layered Ordered Multianion Semiconductor Bi18O21.6Se1.8Cl7.2 with Low c-Axial Thermal Conductivity0The improvement of rare earth element Tm doping on the transport properties of BiCuSeO thermoelectric materials1Dimensional Reduction Guides Electronic Structure Evolution in the A n Cu 4– n SnS 4 Semiconductor Series8New layered quaternary Zintl pnictide oxides Ba2Zn2Pn2O (Pn = Sb, Bi): Discovery, crystal structures, band engineering, and transport properties3Ag 2 Se Polymorphs: Structure Determination and Variations in Thermoelectric Properties2Mixed-anion thermoelectrics: Advanced tuning of electron and phonon transport10First-principles study on the ultra-low lattice thermal conductivity and excellent thermoelectric properties of the quasi-one-dimensional Bi4RuI20Phonon bunching induced strong four-phonon scattering for low lattice thermal conductivity in layered Na2CoSe2O7First-principles study on thermal transport of layered materials ThNX (X = Cl, Br, I)0Strong Intra‐ and Interchain Orbital Coupling Leads To Multiband and High Thermoelectric Performance In Na 2 Au X ( X = P, As, Sb, and Bi)1The Ground State Stability, Electronic and Magnetic Properties of TiXSb (X = Ir, Rh) Half-Heusler and Their Ti2RhIrSb2 Double Half-Heusler Alloys0Unveiling the crystal structure and thermoelectric properties of FeIn2(Se,Te)4 chalcogenides0Intercalation-Engineered Band Convergence and Lone Pair-Induced Phonon Scattering in Superlattice La2Zn2As2Bi4O6Se2 Thermoelectrics0

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  2. Computationally accelerated discovery of functional and structural Heusler materials

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  3. Radical Hybrids with Multiple Responses to Thermal Stimuli via Electron Transfer

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    Y.L. Sang, Hao Zeng, Liang‐Jin Xu, Zhong‐Ning Chen

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  4. ACuZrQ 3 (A = Rb, Cs; Q = S, Se, Te): Direct Bandgap Semiconductors and Metals with Ultralow Thermal Conductivity

    Chemistry of Materials · 2022-09-14

    Craig C. Laing, Benjamin E. Weiss, Koushik Pal, Michael A. Quintero, Hongyao Xie, Xiuquan Zhou, Jiahong Shen, Duck Young Chung, Christopher Wolverton, Mercouri G. Kanatzidis

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  5. Structure, electrical and thermal properties of single-crystal BaCuGdTe 3

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    Wilarachchige D. C. B. Gunatilleke, Winnie Wong-Ng, Teiyan Chang, Yu‐Sheng Chen, George S. Nolas

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  6. Theoretical Prediction of Thermoelectric Performance for Layered LaAgOX (X = S, Se) Materials in Consideration of the Four‐Phonon and Multiple Carrier Scattering Processes

    Small Methods · 2023-01-15

    Shulin Bai, Jingyi Zhang, Mengxiu Wu, Dongming Luo, Da Wan, Xiaodong Li, Shuwei Tang

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  7. Sr(Ag 1− x Li x ) 2 Se 2 and [Sr 3 Se 2 ][(Ag 1− x Li x ) 2 Se 2 ] Tunable Direct Band Gap Semiconductors

    Angewandte Chemie International Edition · 2023-01-27

    Xiuquan Zhou, Brandon Wilfong, Xinglong Chen, Craig C. Laing, Indra Raj Pandey, Ying‐Pin Chen, Yu‐Sheng Chen, Duck Young Chung, Mercouri G. Kanatzidis

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  8. Sr(Ag1−xLix)2Se2 and [Sr3Se2][(Ag1−xLix)2Se2] Tunable Direct Band Gap Semiconductors

    Angewandte Chemie · 2023-01-27

    Xiuquan Zhou, Brandon Wilfong, Xinglong Chen, Craig C. Laing, Indra Raj Pandey, Ying‐Pin Chen, Yu‐Sheng Chen, Duck Young Chung, Mercouri G. Kanatzidis

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  9. Ba3GeTeS4: A new quaternary heteroanionic chalcogenide semiconductor

    Journal of Solid State Chemistry · 2023-04-05

    Sweta Yadav, Gopabandhu Panigrahi, Manish K. Niranjan, Jai Prakash

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  10. The Crystal Structure of BaZn2Se2(OH)2 Featuring Brownmillerite‐Type Layers

    Zeitschrift für anorganische und allgemeine Chemie · 2023-06-01

    Chi Zhang, Yiran Wang, Kendall R. Kamp, Lauren N. Walters, Fenghua Ding, James M. Rondinelli, Kenneth Reinhard Poeppelmeier

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  11. Heteroanionic LaBrVIO4 (VI = Mo, W): Excellence in Both Nonlinear Optical Properties and Photoluminescent Properties

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  12. Local symmetry distortion induced anomalous thermal conduction in thermoelectric layered oxyselenides

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    Bin Wei, Jiale Li, Yueyang Yang, Wang Li, Zhifang Zhou, Yunpeng Zheng, Wenyu Zhang, Yifan Chai, Zheng Chang, Ce‐Wen Nan, Yuan‐Hua Lin

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  13. Directional Control of the Electronic and Phonon Transport Properties in the Ferroelastic PtSe2

    The Journal of Physical Chemistry C · 2023-12-19

    Wen Lei, Rui Hu, Shihao Han, Hongmei Yuan, Wenyan Jiao, Yufeng Luo, Huijun Liu

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  14. Chemical perspectives on heteroanionic compounds: a potential playground for multiferroics

    Materials Chemistry Frontiers · 2024-01-01

    Karishma Prasad, Vivian Nguyen, Bingheng Ji, Jasmine Quah, Danielle Goodwin, Jian Wang

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  15. Optoelectronic properties of BiCuOSe p-type oxychalcogenides

    Journal of Materials Science Materials in Electronics · 2024-04-01

    J. A. Melchor-Robles, Jacobo Martínez-Reyes, Miguel Angel Melendez-Lira, Francisco Javier De Moure-Flores, M. de la L. Olvera

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  16. Structural and optoelectronic studies of BiCuOS semiconductor: A potential photoconverter

    Materials Science and Engineering B · 2024-08-26

    J.M. Meenu, Akshai Shyam, A.G. Aswin, S. Ramasubramanian

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  17. Single‐Step Synthesis of An Ideal Chain Antiferromagnet [H 2 (4,4′‐bipyridyl)](H 3 O) 2 Fe 2 F 10 with Spin S =5/2

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    Yanhong Wang, Yaling Dou, Hiroshi Takastu, Tao Wang, Hyun‐Joo Koo, Myung‐Hwan Whangbo, Hiroshi Kageyama, Hongcheng Lu

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  18. Single‐Step Synthesis of An Ideal Chain Antiferromagnet [H 2 (4,4′‐bipyridyl)](H 3 O) 2 Fe 2 F 10 with Spin S =5/2

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    Yanhong Wang, Yaling Dou, Hiroshi Takastu, Tao Wang, Hyun‐Joo Koo, M.‐H. Whangbo, Hiroshi Kageyama, Hongcheng Lu

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  19. New layered organic-inorganic superlattice with bilayer linear molecules for superhigh heat insulation

    Science China Materials · 2024-10-08

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  20. La2O2MQ2 phases: Stability and synthetic challenges

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    Glen R. Hebberd, Budhika G. Mendis, Leon Bowen, Stewart J. Clark, Emma E. McCabe

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  21. Lone Pair Induced 1D Character and Weak Cation–Anion Interactions: Two Ingredients for Low Thermal Conductivity in Mixed-Anion Metal Chalcohalide CuBiSCl2

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  22. Synergistic effect of lone-pair electron and atomic distortion in introducing anomalous phonon transport in layered PbXSeF (X= Cu, Ag) compounds with low lattice thermal conductivity

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  23. Low Lattice Thermal Conductivity and Anisotropic Thermal Transport Properties of the Layered BiAgOTe Material in Consideration of Four-Phonon Scattering: A First-Principles Investigation

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  24. Synergistically optimizing electrical and thermal transport in layered BiCuSeO via biaxial strain modulation

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  25. Low lattice thermal conductivity driven by weak interlayer interaction and acoustic–optical coupling in the SrZnSbF thermoelectric material

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  28. Synergistically Tuning Thermoelectric Properties of BaCdPF via Strain Engineering

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  29. Dimensional Evolution Guides Property Control in the A n Cu 4– n TiS 4 Semiconductor Series

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  30. Layered Ordered Multianion Semiconductor Bi18O21.6Se1.8Cl7.2 with Low c-Axial Thermal Conductivity

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  31. The improvement of rare earth element Tm doping on the transport properties of BiCuSeO thermoelectric materials

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  32. Dimensional Reduction Guides Electronic Structure Evolution in the A n Cu 4– n SnS 4 Semiconductor Series

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  33. New layered quaternary Zintl pnictide oxides Ba2Zn2Pn2O (Pn = Sb, Bi): Discovery, crystal structures, band engineering, and transport properties

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  36. First-principles study on the ultra-low lattice thermal conductivity and excellent thermoelectric properties of the quasi-one-dimensional Bi4RuI2

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  37. Phonon bunching induced strong four-phonon scattering for low lattice thermal conductivity in layered Na2CoSe2O

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  38. First-principles study on thermal transport of layered materials ThNX (X = Cl, Br, I)

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  39. Strong Intra‐ and Interchain Orbital Coupling Leads To Multiband and High Thermoelectric Performance In Na 2 Au X ( X = P, As, Sb, and Bi)

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  40. The Ground State Stability, Electronic and Magnetic Properties of TiXSb (X = Ir, Rh) Half-Heusler and Their Ti2RhIrSb2 Double Half-Heusler Alloys

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  42. Intercalation-Engineered Band Convergence and Lone Pair-Induced Phonon Scattering in Superlattice La2Zn2As2Bi4O6Se2 Thermoelectrics

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