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RESEARCH PAPER · Chemistry of Materials · 2024

Synthesis, Structure, and Properties of CuBiSeCl 2 : A Chalcohalide Material with Low Thermal Conductivity

Cara J. Hawkins, Jon A. Newnham, Batoul Almoussawi, Nataliya L. Gulay, Samuel L. Goodwin, Marco Zanella, Troy D. Manning, Luke M. Daniels, Matthew Stephen Dyer, Tim D. Veal, John B. Claridge, Matthew J. Rosseinsky

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42 direct citing works

Synthesis, Structure, and Properties of CuBiSeCl 2 : A Chalcohalide Material with Low Thermal ConductivityOriginalExploring the Thermal and Ionic Transport of Cu + Conducting Argyrodite Cu 7 PSe 622Lone Pair Induced 1D Character and Weak Cation–Anion Interactions: Two Ingredients for Low Thermal Conductivity in Mixed-Anion Metal Chalcohalide CuBiSCl236Influence of Subvalent Twin-Rattler for High n -Type Thermoelectric Performance in Bi 13 S 18 Br 2 Chalcohalide26Tuning the band gap and structure from wide gap SrBi 3 O 4 Cl 3 to narrow gap Bi 4 O 4 SeCl 2 by aliovalent anion substitution2Copper delocalization leads to ultralow thermal conductivity in chalcohalide CuBiSeCl 211Optimization of single crystal surface and interface structures for electrocatalysis13Influence of Cu + Substitution on the Structural, Ionic, and Thermal Transport Properties of Ag 8– x Cu x GeS 6 Argyrodites8Assessing the Impact of Static Instability on Intrinsic Defects in Photovoltaic Material CuBiSCl 2 by First-Principles Molecular Dynamics Simulation1Mixed-anion thermoelectrics: Advanced tuning of electron and phonon transport10First-principles investigation of CuBiSeCl 2 : a quaternary halide chalcogenide material for advanced optoelectronic and thermoelectric energy harvesting and conversion technologies2Layered mixed-anion chalcohalides Pb 4 Sb 4 Q 9 Cl 2 (Q = S, Se): puckered 2D frameworks, indirect band gaps, and low thermal conductivity0Strain-Induced Suppression of Coherent Phonon Transport and Thermoelectric Enhancement in CuBiSeCl 2 with Strong Quartic Anharmonicity2Unveiling the impact of bonding asymmetry on the lattice thermal conductivity of MnXS2Cl (X=Sb, Bi) for promising thermoelectric applications1Machine Learning for the Prediction of Chalcohalide Energy Band Gaps: A Tool for Identifying New Photovoltaic and Photosensitive Materials1Cu 7.62 Bi 6 Se 12 Cl 6 I: Discovery of a Low Band Gap, Low Thermal Conductivity Mixed-Anion Material0First-principles study of optoelectronic and thermoelectric properties of XBiSeCl2 (X = Cu, Ag) for green energy applications0Interplay between Cu Delocalization and Bonding Anisotropy on the Thermoelectric Performance of Double-Cation Chalcohalides CuBiSeX 2 (X = Cl, Br)1Multicentered p–s–p* Antibonding Interaction Induces Strong Anharmonicity and High Thermoelectric Performance in Complex Metal Chalcohalide Tl 5 Te 2 I0Ultralow lattice thermal conductivity and giant figure of merit of 3.4 in AgBiXY2(X = S and Se; Y = Cl, Br, F, and I): Role of anharmonicity, rattling dynamics, and wavelike phonon transport0

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19 direct citing papers saved.

  1. Exploring the Thermal and Ionic Transport of Cu + Conducting Argyrodite Cu 7 PSe 6

    Advanced Energy Materials · 2024-08-12

    Anupama Ghata, Tim Bernges, Oliver Maus, Björn Wankmiller, Aakash Ashok Naik, Joana Bustamante, Michael W. Gaultois, Olivier A. Delaire, Michael Ryan Hansen, Janine George, Wolfgang G. Zeier

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

    Journal of the American Chemical Society · 2024-10-15

    Xingchen Shen, Koushik Pal, Paribesh Acharyya, Bernard Raveau, Philippe Boullay, Oleg I. Lebedev, Carmelo Prestipino, Susumu Fujii, Chun‐Chuen Yang, I‐Yu Tsao, Adèle Renaud, Pierric Lemoine, Christophe Candolfi, Emmanuel Guilmeau

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  3. Influence of Subvalent Twin-Rattler for High n -Type Thermoelectric Performance in Bi 13 S 18 Br 2 Chalcohalide

    Journal of the American Chemical Society · 2024-10-25

    Anustoop Das, Koyendrila Debnath, Ivy Maria, Subarna Das, Prabir Dutta, Diptikanta Swain, Umesh Vasudeo Waghmare, Kanishka Biswas

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  4. Tuning the band gap and structure from wide gap SrBi 3 O 4 Cl 3 to narrow gap Bi 4 O 4 SeCl 2 by aliovalent anion substitution

    Journal of Materials Chemistry C · 2025-01-01

    T. Robinson, A. Safdar, John W. Still, Ieuan David Seymour, Quinn Gibson

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  5. Copper delocalization leads to ultralow thermal conductivity in chalcohalide CuBiSeCl 2

    Physical review. B./Physical review. B · 2025-05-13

    Yuzhou Hao, Junwei Che, Xiaoying Wang, Xuejie Li, Turab Lookman, Jun Feng Sun, Xiangdong Ding, Zhibin Gao

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  6. Optimization of single crystal surface and interface structures for electrocatalysis

    Materials Reports Energy · 2025-08-01

    Haixiao Hu, Haiyan Liang, Xiaoyan Liu, Hehe Jiang, Moyu Yi, Yongzhong Wu, Xiaopeng Hao, Bin Chang, Weijia Zhou

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  7. Influence of Cu + Substitution on the Structural, Ionic, and Thermal Transport Properties of Ag 8– x Cu x GeS 6 Argyrodites

    Chemistry of Materials · 2025-08-22

    Anupama Ghata, Paul L. Eckert, Thorben Böger, Priyanka Garg, Wolfgang G. Zeier

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  8. Assessing the Impact of Static Instability on Intrinsic Defects in Photovoltaic Material CuBiSCl 2 by First-Principles Molecular Dynamics Simulation

    The Journal of Physical Chemistry C · 2025-10-24

    Biao Zeng, Lingyan Lu, Ming Chen, Yi‐Yang Sun

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  9. Mixed-anion thermoelectrics: Advanced tuning of electron and phonon transport

    Applied Physics Reviews · 2025-11-18

    Takayoshi Katase, Naoki Sato, Takao Mori

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  10. First-principles investigation of CuBiSeCl 2 : a quaternary halide chalcogenide material for advanced optoelectronic and thermoelectric energy harvesting and conversion technologies

    Materials Advances · 2026-01-01

    Zihad Hossain, Md. Riad Khan, Sanzida Naznin Mim, Md. Emon Hassan, Mohammad Abdur Rashid, Md. Lokman Ali

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  11. Layered mixed-anion chalcohalides Pb 4 Sb 4 Q 9 Cl 2 (Q = S, Se): puckered 2D frameworks, indirect band gaps, and low thermal conductivity

    Dalton Transactions · 2026-01-01

    Yen-Han Huang, Guan-Ruei Chen, Chi‐Shen Lee

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  12. Strain-Induced Suppression of Coherent Phonon Transport and Thermoelectric Enhancement in CuBiSeCl 2 with Strong Quartic Anharmonicity

    The Journal of Physical Chemistry Letters · 2026-01-15

    Xiangyu Zeng, Guangming Niu, Xiaowei Wang, Jutao Jiang, Yutong Zhang, Anmin Chen, Mingxing Jin, Kaijun Yuan, Laizhi Sui

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  13. Unveiling the impact of bonding asymmetry on the lattice thermal conductivity of MnXS2Cl (X=Sb, Bi) for promising thermoelectric applications

    Chinese Journal of Physics · 2026-01-24

    Suiting Ning, Ziye Zhang, Xiaochen Liu, Zhiquan Chen

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  14. Machine Learning for the Prediction of Chalcohalide Energy Band Gaps: A Tool for Identifying New Photovoltaic and Photosensitive Materials

    Energies · 2026-02-13

    Krystian Mistewicz

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  15. Cu 7.62 Bi 6 Se 12 Cl 6 I: Discovery of a Low Band Gap, Low Thermal Conductivity Mixed-Anion Material

    Chemistry of Materials · 2026-02-24

    Cara J. Hawkins, Batoul Almoussawi, Jan P. Scheifers, Manel Sonni, Aeshah A. Almushawwah, Troy D. Manning, Marco Zanella, Craig M. Robertson, Luke M. Daniels, Tim D. Veal, John B. Claridge, Matthew J. Rosseinsky

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  16. First-principles study of optoelectronic and thermoelectric properties of XBiSeCl2 (X = Cu, Ag) for green energy applications

    Physica B Condensed Matter · 2026-03-11

    Liping Zhang, S G Wang, Menghan Chen, Jianyu Gao, Shuaixin Jia, Yuxuan Huang, Wang Xu

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  17. Interplay between Cu Delocalization and Bonding Anisotropy on the Thermoelectric Performance of Double-Cation Chalcohalides CuBiSeX 2 (X = Cl, Br)

    ACS Applied Energy Materials · 2026-03-20

    Manivannan Saminathan, Prakash Govindaraj, Hern Kim, Kowsalya Murugan, Kathirvel Venugopal

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  18. Multicentered p–s–p* Antibonding Interaction Induces Strong Anharmonicity and High Thermoelectric Performance in Complex Metal Chalcohalide Tl 5 Te 2 I

    Journal of the American Chemical Society · 2026-07-02

    Anustoop Das, R. Bhuvaneswari, Subarna Das, Vaishali Taneja, Priyanka Garg, Umesh Vasudeo Waghmare, Kanishka Biswas

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  19. Ultralow lattice thermal conductivity and giant figure of merit of 3.4 in AgBiXY2(X = S and Se; Y = Cl, Br, F, and I): Role of anharmonicity, rattling dynamics, and wavelike phonon transport

    International Journal of Heat and Mass Transfer · 2026-08-25

    Arslan Zulfiqar, A. Elfasakhany, Mishal Alsehli, Safdar Nazir

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