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RESEARCH PAPER · Chemistry of Materials · 2022

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

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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42 direct citing works

ACuZrQ 3 (A = Rb, Cs; Q = S, Se, Te): Direct Bandgap Semiconductors and Metals with Ultralow Thermal ConductivityOriginalSynthesis, crystal structure, DFT, and photovoltaic studies of BaCeCuS 330Tunable Salt-Inclusion Chalcogenides for Ion Exchange, Photoluminescence, and Scintillation12Y3Fe0.5SiSe7: A new cation-deficient quaternary mixed transition metal chalcogenide with extremely low thermal conductivity3Structure-property relationships and DFT studies of three quaternary chalcogenides: BaCeCuSe3, BaCeAgS3, and BaCeAgSe327Ba8Zr2Se11(Se2): The first polychalcogenide of the ternary Ba–Zr–Q (Q = S/Se/Te) system11CsY2M3Se5: The first quaternary chalcogenides of the A–Y–M–Q (A = Rb/Cs; M = Cu/Ag; Q = S/Se) system0A low-temperature solution route for the synthesis of single crystals of BaSe 3 and its photovoltaic study2Ba 15 Zr 14 Te 42 : a new complex ternary telluride structure with low thermal conductivity0Origin of off-centering effect and the influence on heat transport in thermoelectrics30Unraveling essential optoelectronic and thermoelectric excellence in CsZrCuSe3 with hybrid functional and Boltzmann transport insights10The Substitution of Rare-Earth Gd in BaScCuTe3 Realizing the Band Degeneracy and the Point-Defect Scattering toward Enhanced Thermoelectric Performance7First‐Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl 2 SnX 3 (X = S, Se, Te)0New thermoelectric semiconductors Pb5Sb12+Bi6−Se32 with ultralow thermal conductivity6First-principles calculations to investigate optical, phonon and electronic properties of quaternary sulfides SrRECuS3 (RE = La, Nd, Tm)10Regularity of thermal characteristics, thermoelectric properties of EuLnCuSe3 compounds (Ln = La–Lu)2Ultralow Thermal Conductivity Approaching the Disordered Limit in Crystalline TlCuZrSe311Sr 3 Zr 2 Cu 4 Q 9 ( Q = S and Se): two novel layered quaternary mixed transition metal chalcogenides3Dimensional Evolution Guides Property Control in the A n Cu 4– n TiS 4 Semiconductor Series6Stabilization of the Polar 0D Cs4Nb2–xTaxS11 with Phase-Matched Second-Harmonic Generation and High Laser-Induced Damage Threshold4Compositional Design Guides Property Control in A 2 M 2+ x Ti 1–( x /4) Q 4 Semiconductors6Data-Driven Description of the Lattice Thermal Conductivity of Two-Dimensional Materials2Strong acoustic phonon suppression leads to ultralow thermal conductivity and enhanced thermoelectric performance in Ba Cu Gd Te 32Electronic Structure Progression across the ACu 2 Q 2 (MQ 2 ) n Semiconductor Series3Theoretical investigation on thermoelectric properties of layered LiCuS: Mechanism of antibonding-state-induced anharmonicity and the role of four-phonon scattering3Data-driven discovery of high-performance quaternary chalcogenide photovoltaics1Germanium Vacancy Release and Atomic Off‐Centering Engineering for Advanced GeTe Thermoelectrics0Germanium Vacancy Release and Atomic Off‐Centering Engineering for Advanced GeTe Thermoelectrics0Structure–Optical Property Relationships in AMM′Q 3 Chalcogenides0KCuBi4S7: An Expanded Bi2S3 Structure Type with a Narrow Band Gap and Ultralow Thermal Conductivity0

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29 direct citing papers saved.

  1. Synthesis, crystal structure, DFT, and photovoltaic studies of BaCeCuS 3

    New Journal of Chemistry · 2023-01-01

    Omair Shahid, Sweta Yadav, Debanjan Maity, Melepurath Deepa, Manish K. Niranjan, Jai Prakash

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  2. Tunable Salt-Inclusion Chalcogenides for Ion Exchange, Photoluminescence, and Scintillation

    Chemistry of Materials · 2023-01-23

    Anna A. Berseneva, Lakshani W. Masachchi, Luiz Gustavo Jacobsohn, Hans‐Conrad zur Loye

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  3. Y3Fe0.5SiSe7: A new cation-deficient quaternary mixed transition metal chalcogenide with extremely low thermal conductivity

    Solid State Sciences · 2023-02-21

    Gopabandhu Panigrahi, Sweta Yadav, Subhendu Jana, Muthukumaran Sundaramoorthy, S. Arumugam, Manish K. Niranjan, Jai Prakash

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  4. Structure-property relationships and DFT studies of three quaternary chalcogenides: BaCeCuSe3, BaCeAgS3, and BaCeAgSe3

    Materials Research Bulletin · 2023-08-02

    Omair Shahid, Akshay Kumar Ray, Sweta Yadav, Melepurath Deepa, Manish K. Niranjan, Jai Prakash

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  5. Ba8Zr2Se11(Se2): The first polychalcogenide of the ternary Ba–Zr–Q (Q = S/Se/Te) system

    Journal of Solid State Chemistry · 2023-09-27

    Komal Srivastava, Omair Shahid, Akshay Kumar Ray, Melepurath Deepa, Manish K. Niranjan, Jai Prakash

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  6. CsY2M3Se5: The first quaternary chalcogenides of the A–Y–M–Q (A = Rb/Cs; M = Cu/Ag; Q = S/Se) system

    Journal of Solid State Chemistry · 2023-12-29

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

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  7. A low-temperature solution route for the synthesis of single crystals of BaSe 3 and its photovoltaic study

    New Journal of Chemistry · 2024-01-01

    Komal Srivastava, Akshay Kumar Ray, Sweta Yadav, Melepurath Deepa, Jai Prakash

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  8. Ba 15 Zr 14 Te 42 : a new complex ternary telluride structure with low thermal conductivity

    Dalton Transactions · 2024-01-01

    Sweta Yadav, Manish K. Niranjan, Jai Prakash

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  9. Origin of off-centering effect and the influence on heat transport in thermoelectrics

    Materials Futures · 2024-01-04

    Hongyao Xie, Li‐Dong Zhao

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  10. Unraveling essential optoelectronic and thermoelectric excellence in CsZrCuSe3 with hybrid functional and Boltzmann transport insights

    Results in Physics · 2024-01-28

    Souraya Goumri‐Said, Adil Ahmed Alshoaibi, Sikander Azam, R. Khenata, Bakhtiar Ul Haq, Md. Ferdous Rahman, Mohammed Benali Kanoun

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  11. The Substitution of Rare-Earth Gd in BaScCuTe3 Realizing the Band Degeneracy and the Point-Defect Scattering toward Enhanced Thermoelectric Performance

    Inorganic Chemistry · 2024-02-12

    Xiaotong Yu, Zhijun Wang, Pei Cai, Kai Guo, Junyan Lin, Shuankui Li, Juanjuan Xing, Jiye Zhang, Xinxin Yang, Jing‐Tai Zhao

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  12. First‐Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl 2 SnX 3 (X = S, Se, Te)

    Crystal Research and Technology · 2024-02-26

    Hanan Alhussain, Hela Ferjani, Youssef Ben Smida

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  13. New thermoelectric semiconductors Pb5Sb12+Bi6−Se32 with ultralow thermal conductivity

    Chinese Journal of Structural Chemistry · 2024-03-01

    Ruizhi Yang, Xia Li, Weiping Guo, Zixuan Chen, Hongwei Ming, Zhong‐Zhen Luo, Zhigang Zou

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  14. First-principles calculations to investigate optical, phonon and electronic properties of quaternary sulfides SrRECuS3 (RE = La, Nd, Tm)

    Inorganic Chemistry Communications · 2024-04-23

    V. A. Chernyshev, Аnna V. Ruseikina, Maxim V. Grigoriev, S. N. Krylova, Damir Amirovich Safin

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  15. Regularity of thermal characteristics, thermoelectric properties of EuLnCuSe3 compounds (Ln = La–Lu)

    The European Physical Journal Plus · 2024-05-15

    Navruzbek N. Habibullayev, Burkov A.T., С. В. Новиков, Ilya Olegovich Yurev, Aleksandr S. Aleksandrovsky, Alena D. Zakharova, Nikita А. Shulaev, Yuriy G. Denisenko, O.V. Andreev

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  16. Ultralow Thermal Conductivity Approaching the Disordered Limit in Crystalline TlCuZrSe3

    Chemistry of Materials · 2024-12-16

    Rohit Kumar Rohj, Animesh Bhui, Shaili Sett, Arindam Ghosh, Kanishka Biswas, D. D. Sarma

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  17. Sr 3 Zr 2 Cu 4 Q 9 ( Q = S and Se): two novel layered quaternary mixed transition metal chalcogenides

    Dalton Transactions · 2024-12-17

    Sayani Barman, Sweta Yadav, Akshay Kumar Ray, Swati, Melepurath Deepa, Manish K. Niranjan, Jai Prakash

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

    Journal of the American Chemical Society · 2025-06-13

    Michael A. Viti, Zhi Li, Zhifu Liu, Chris M. Wolverton, Mercouri G. Kanatzidis

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  19. Stabilization of the Polar 0D Cs4Nb2–xTaxS11 with Phase-Matched Second-Harmonic Generation and High Laser-Induced Damage Threshold

    Chemistry of Materials · 2025-06-24

    Thomas S. Ie, Sihyung Kang, Jinseong Kim, Abishek K. Iyer, Michael J. Waters, James M. Rondinelli, Joon Ik Jang, Mercouri G. Kanatzidis

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  20. Compositional Design Guides Property Control in A 2 M 2+ x Ti 1–( x /4) Q 4 Semiconductors

    Journal of the American Chemical Society · 2025-07-11

    Michael A. Viti, Zhi Li, Craig C. Laing, Chris M. Wolverton, Mercouri G. Kanatzidis

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  21. Data-Driven Description of the Lattice Thermal Conductivity of Two-Dimensional Materials

    The Journal of Physical Chemistry Letters · 2025-08-02

    Dongke Chen, Han Cai, Xiaoyu Xuan, Zhili Hu, Yang Lü, Wanlin Guo, Zhuhua Zhang

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  22. Strong acoustic phonon suppression leads to ultralow thermal conductivity and enhanced thermoelectric performance in Ba Cu Gd Te 3

    Physical Review Applied · 2025-09-09

    Jyoti Duhan, Chris M. Wolverton, Koushik Pal

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  23. Electronic Structure Progression across the ACu 2 Q 2 (MQ 2 ) n Semiconductor Series

    Journal of the American Chemical Society · 2025-12-26

    Michael A. Viti, Zhi Li, Stephen S. Kao, Chris M. Wolverton, Mercouri G. Kanatzidis

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  24. Theoretical investigation on thermoelectric properties of layered LiCuS: Mechanism of antibonding-state-induced anharmonicity and the role of four-phonon scattering

    Vacuum · 2026-01-09

    Jin Tao, Mingyao Xiong, Dan Huang

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  25. Data-driven discovery of high-performance quaternary chalcogenide photovoltaics

    Physical Review Applied · 2026-02-17

    Nikhil Singh, Mohammad Ubaid, Pabitra Kumar Nayak, Jiangang He, Dibyajyoti Ghosh, Chris Wolverton, Koushik Pal

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  26. Germanium Vacancy Release and Atomic Off‐Centering Engineering for Advanced GeTe Thermoelectrics

    Angewandte Chemie · 2026-05-18

    W J Zhang, Kai Zhao, Saichao Cao, Jian Liang, Hongda Song, Xinghui Wang, Yu Yan, Huijun Kang, Zongning Chen, Enyu Guo, Rongchun Chen, T C Wang

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  27. Germanium Vacancy Release and Atomic Off‐Centering Engineering for Advanced GeTe Thermoelectrics

    Angewandte Chemie International Edition · 2026-05-18

    W J Zhang, Kai Zhao, Saichao Cao, Jian Liang, Hongda Song, Xinghui Wang, Yu Yan, Huijun Kang, Zongning Chen, Enyu Guo, Rongchun Chen, T C Wang

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  28. Structure–Optical Property Relationships in AMM′Q 3 Chalcogenides

    Chemistry of Materials · 2026-06-10

    Ayat Tassanov, Huiju Lee, Daniel W. Spainhour, Yi Xia, James M. Hodges

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  29. KCuBi4S7: An Expanded Bi2S3 Structure Type with a Narrow Band Gap and Ultralow Thermal Conductivity

    Inorganic Chemistry · 2026-08-07

    Michael A. Viti, Debattam Sarkar, Zhi Li, Chris M. Wolverton, Mercouri G. Kanatzidis

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