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RESEARCH PAPER · Chemistry of Materials · 2021

BaBi2O6: A Promising n-Type Thermoelectric Oxide with the PbSb2O6Crystal Structure

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BaBi2O6: A Promising n-Type Thermoelectric Oxide with the PbSb2O6Crystal StructureOriginalAntibonding induced anharmonicity leading to ultralow lattice thermal conductivity and extraordinary thermoelectric performance in CsK 2 X (X = Sb, Bi)40Y 2 Ti 2 O 5 S 2 – a promising n-type oxysulphide for thermoelectric applications23Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS 3 and SrSnS 3 : A First-Principles Study52First-principles investigations of novel BaSb2(1−x)Bi2xO6 solid solutions applying for water splitting12A combined first principles and experimental approach to Bi 2 WO 619Sr 2 Sb 2 O 7 : a novel earth abundant oxide thermoelectric9Theoretical Prediction of Thermoelectric Performance for Layered LaAgOX (X = S, Se) Materials in Consideration of the Four‐Phonon and Multiple Carrier Scattering Processes49Metal Halide Thermoelectrics: Prediction of High-Performance CsCu2I313On the possibility of p-type doping in barium stannate6Discovery of multi-anion antiperovskites X6NFSn2 (X = Ca, Sr) as promising thermoelectric materials by computational screening25Electro-Thermo-Magnetic Effect Induced Large Thermoelectric Performance of Calclum Cobaltate Nanocomposites0Computational Prediction of an Antimony-Based n-Type Transparent Conducting Oxide: F-Doped Sb 2 O 522Synthesis, characterization, and novel thermoelectric properties of Nb-based metal oxides XNb2O6 (X = Mg, Ca, Ba) for energy harvesting applications: Experimental and DFT insight5Remarkable Optoelectronic Characteristics of Synthesizable Square‐Octagon Haeckelite Structures: Machine Learning Materials Discovery22ThermoParser: Streamlined Analysis of Thermoelectric Properties18Band Degeneracy and Anisotropy Enhances Thermoelectric Performance from Sb 2 Si 2 Te 6 to Sc 2 Si 2 Te 645Occupied Outer Cationic Orbitals in Dimeric MX 2 ‐Type BaSe 2 Compound Lead to Reduced Thermal Conductivity and High Thermoelectric Performance5Hierarchical characterization of thermoelectric performance in copper-based chalcogenide CsCu3S2: Unveiling the role of anharmonic lattice dynamics14Electro-Thermo-Magnetic Effect-Induced Large Thermoelectric Performance of Calcium Cobaltite Nanocomposites7The thermoelectric properties of the two-dimensional Nowotny-Juza material NaBeX (X = P, As, and Sb)3Low lattice thermal conductivity induced by rattling-like vibration in Zintl phase Na2CaCdSb2 compound with high ZT from two-channel model27Ultralow lattice thermal conductivity and superior thermoelectric performance in AgAlS 2 and AgAlSe 22Excellent thermoelectric performance of Bi 2 MO 4 Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity10Low lattice thermal conductivity induced by rattling-like vibration in RbCaX (X = As, Sb) compounds with excellent thermoelectric properties1Ultralow lattice thermal conductivity and enhanced thermoelectric performance in the AgKTe monolayer induced by four-phonon scattering3A review on recent selenium- and tellurium-based thermoelectric materials and chalcogenide/organic flexible thermoelectric applications15Theoretical Study of Low Lattice Thermal Conductivity Induced by Antibonding and Acoustic–Optical Coupling in Nanolayered NdAgTeO Thermoelectric Material with High ZT12High-entropy strategy in designing La2Bi4Cu2O6Se4 superlattice thermoelectric material with band convergence and low thermal conductivity21Ab Initio DFT Perspective on Triclinic Bi2CrO6: Energy Material for Optoelectronic, Thermoelectric, and Photocatalytic Applications2Synthesis of Phase-Pure n-Type TiNiSn Half-Heusler Thermoelectric Material Using Reactive Hot Pressing7Bismuth-Doped Indium Oxide as a Promising Thermoelectric Material3Synthesizable Two-Dimensional Haeckelites with Auxetic Behavior and Multifunctional Properties: A Computational Study Integrating Machine Learning Interatomic Potentials3Columbite-structured AB₂O₆ oxides: Understanding their structure, synthesis, and potential for future technologies0Experimental and theoretical exploration of bismuth oxyhalide (BiOX, X = Cl, Br, I) nanoparticles in thermoelectric, optoelectronic, and photocatalytic applications11High thermoelectric performance induced by quasi-one-dimensional structure in X(Cs & Rb) 2 PtTe 20Computational Investigation of the Thermoelectric Performance of Environmentally Friendly and Earth-Abundant SrZn 2 S 2 O0Advances in Regulating Thermoelectric Properties of Ca 3 Co 4 O 9 Materials through a Multiscale Strategy0Band convergence enabled high thermoelectric performance in LiTiTe 2 -type compounds2

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  1. Antibonding induced anharmonicity leading to ultralow lattice thermal conductivity and extraordinary thermoelectric performance in CsK 2 X (X = Sb, Bi)

    Journal of Materials Chemistry C · 2022-01-01

    Kunpeng Yuan, Xiaoliang Zhang, Zheng Chang, Dawei Tang, Ming Hu

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  2. Y 2 Ti 2 O 5 S 2 – a promising n-type oxysulphide for thermoelectric applications

    Journal of Materials Chemistry A · 2022-01-01

    Katarina Brlec, Kieran B. Spooner, Jonathan Michael Skelton, David O. Scanlon

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  3. Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS 3 and SrSnS 3 : A First-Principles Study

    Chemistry of Materials · 2022-01-20

    Zhi Li, Hongyao Xie, Yi Xia, Shiqiang Hao, Koushik Pal, Mercouri G. Kanatzidis, Christopher Wolverton, Xinfeng Tang

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  4. First-principles investigations of novel BaSb2(1−x)Bi2xO6 solid solutions applying for water splitting

    Applied Surface Science · 2022-11-28

    Sajjad Hussain, Lili Hou, Qiuye Li

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  5. A combined first principles and experimental approach to Bi 2 WO 6

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    Quazi Shafayat Hossain, Sadiq Shahriyar Nishat, Mohsina Sultana, Tasnim Ahmed Mahi, Shahran Ahmed, M. N. I. Khan, Harinarayan Das, Muhammad Shahriar Bashar, Umme Sarmeen Akhtar, Sharmin Jahan, Fariha Chowdhury, Khandker Saadat Hossain, Sazzad M. S. Imran, Imtiaz Ahmed

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  6. Sr 2 Sb 2 O 7 : a novel earth abundant oxide thermoelectric

    Journal of Materials Chemistry C · 2023-01-01

    Luisa Herring Rodriguez, Kieran B. Spooner, Maud Einhorn, David O. Scanlon

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  7. 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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  8. Metal Halide Thermoelectrics: Prediction of High-Performance CsCu2I3

    PRX Energy · 2023-10-06

    Jong Woong Park, Young‐Kwang Jung, Aron Walsh

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  9. On the possibility of p-type doping in barium stannate

    Applied Physics Letters · 2023-10-16

    Joe Willis, Kieran B. Spooner, David O. Scanlon

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  10. Discovery of multi-anion antiperovskites X6NFSn2 (X = Ca, Sr) as promising thermoelectric materials by computational screening

    Matter · 2023-11-15

    Dan Han, Bonan Zhu, Zenghua Cai, Kieran B. Spooner, Stefan S. Rudel, Wolfgang Schnick, Thomas Bein, David O. Scanlon, H. Ebert

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  11. Electro-Thermo-Magnetic Effect Induced Large Thermoelectric Performance of Calclum Cobaltate Nanocomposites

    SSRN Electronic Journal · 2024-01-01

    Zongmo Shi, Zhen Xue Han, Wei Huang, Xueting Li, Ying Zhang, Jian Wei, Xinwei Zhang, Junzhan Zhang, Wenjuan Zhang

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  12. Computational Prediction of an Antimony-Based n-Type Transparent Conducting Oxide: F-Doped Sb 2 O 5

    Chemistry of Materials · 2024-03-11

    Ke Li, Joe Willis, Seán R. Kavanagh, David O. Scanlon

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  13. Synthesis, characterization, and novel thermoelectric properties of Nb-based metal oxides XNb2O6 (X = Mg, Ca, Ba) for energy harvesting applications: Experimental and DFT insight

    Journal of materials research/Pratt's guide to venture capital sources · 2024-04-18

    Akhlaq Ahmed, G. Murtaza, Ahmad Ayyaz, Maleeha Shafiq, Hind Mohammed Albalawi

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  14. Remarkable Optoelectronic Characteristics of Synthesizable Square‐Octagon Haeckelite Structures: Machine Learning Materials Discovery

    Advanced Functional Materials · 2024-05-15

    Ehsan Alibagheri, Ahmad Ranjbar, Mohammad Khazaei, Thomas D. Kühne, S. Mehdi Vaez Allaei

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  15. ThermoParser: Streamlined Analysis of Thermoelectric Properties

    The Journal of Open Source Software · 2024-05-25

    Kieran B. Spooner, Maud Einhorn, Daniel W. Davies, David O. Scanlon

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  16. Band Degeneracy and Anisotropy Enhances Thermoelectric Performance from Sb 2 Si 2 Te 6 to Sc 2 Si 2 Te 6

    Journal of the American Chemical Society · 2024-06-18

    Wenzhen Dou, Kieran B. Spooner, Seán R. Kavanagh, Miao Zhou, David O. Scanlon

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  17. Occupied Outer Cationic Orbitals in Dimeric MX 2 ‐Type BaSe 2 Compound Lead to Reduced Thermal Conductivity and High Thermoelectric Performance

    Energy & environment materials · 2024-07-06

    Jie Zhang, Zhou Li, Xiaohong Xia, Yun Liang Gao, Zhongbing Huang

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  18. Hierarchical characterization of thermoelectric performance in copper-based chalcogenide CsCu3S2: Unveiling the role of anharmonic lattice dynamics

    Materials Today Physics · 2024-07-25

    Jincheng Yue, Jiongzhi Zheng, Junda Li, Xingchen Shen, Wenling Ren, Yanhui Liu, Tian Shu Cui

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  19. Electro-Thermo-Magnetic Effect-Induced Large Thermoelectric Performance of Calcium Cobaltite Nanocomposites

    ACS Applied Materials & Interfaces · 2024-08-12

    Zongmo Shi, Zhen Xue Han, Wei Huang, Ying Zhang, Jian Wei, Xinwei Zhang, Chanli Chen, Junzhan Zhang

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  20. The thermoelectric properties of the two-dimensional Nowotny-Juza material NaBeX (X = P, As, and Sb)

    Journal of Physics and Chemistry of Solids · 2024-09-13

    Xin‐Huan He, Wen‐Li Chang, Ji-Long Zhang, Long-Fei Cui, Qingchao Liu, Xiao‐Ping Wei, Xiaoma Tao

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  21. Low lattice thermal conductivity induced by rattling-like vibration in Zintl phase Na2CaCdSb2 compound with high ZT from two-channel model

    Chemical Engineering Journal · 2024-10-04

    Peng Ai, Shuwei Tang, Shulin Bai, Da Wan, Wanrong Guo, Pengfei Zhang, Shizhi Dong

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  22. Ultralow lattice thermal conductivity and superior thermoelectric performance in AgAlS 2 and AgAlSe 2

    Journal of Materials Chemistry C · 2024-12-06

    Muhammad Faizan, Shaojie Li, Zhongwei Liu, Zewei Li, Jiahao Xie, Kun Zhou, Yuhao Fu, Lijun Zhang

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  23. Excellent thermoelectric performance of Bi 2 MO 4 Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity

    Journal of Materials Chemistry A · 2025-01-01

    Shipeng Bi, Christopher N. Savory, Alexander G. Squires, Dan Han, Kieran B. Spooner, David O. Scanlon

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  24. Low lattice thermal conductivity induced by rattling-like vibration in RbCaX (X = As, Sb) compounds with excellent thermoelectric properties

    Physical Chemistry Chemical Physics · 2025-01-01

    Jingyi Zhang, Junhao Peng, Runqing Zhang, Yanwei Liang, Zihan Xu, Renhai Wang, Fu‐Gen Wu, Da Wan, Pengfei Zhang, Shulin Bai, Huafeng Dong

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  25. Ultralow lattice thermal conductivity and enhanced thermoelectric performance in the AgKTe monolayer induced by four-phonon scattering

    Physical Chemistry Chemical Physics · 2025-01-01

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  26. A review on recent selenium- and tellurium-based thermoelectric materials and chalcogenide/organic flexible thermoelectric applications

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  27. Theoretical Study of Low Lattice Thermal Conductivity Induced by Antibonding and Acoustic–Optical Coupling in Nanolayered NdAgTeO Thermoelectric Material with High ZT

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  28. High-entropy strategy in designing La2Bi4Cu2O6Se4 superlattice thermoelectric material with band convergence and low thermal conductivity

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  29. Ab Initio DFT Perspective on Triclinic Bi2CrO6: Energy Material for Optoelectronic, Thermoelectric, and Photocatalytic Applications

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  30. Synthesis of Phase-Pure n-Type TiNiSn Half-Heusler Thermoelectric Material Using Reactive Hot Pressing

    ACS Applied Energy Materials · 2025-07-07

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  31. Bismuth-Doped Indium Oxide as a Promising Thermoelectric Material

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    Haitao Zhang, Bo Feng, Tongqiang Xiong, Wenzheng Li, Tong Tang, Ruolin Ruan, Jin Peng, Guopeng Zhou, Yang Zhang, Kewei Wang, Yin Zhong, Yonghong Chen, Xiaoqiong Zuo

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  32. Synthesizable Two-Dimensional Haeckelites with Auxetic Behavior and Multifunctional Properties: A Computational Study Integrating Machine Learning Interatomic Potentials

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  33. Columbite-structured AB₂O₆ oxides: Understanding their structure, synthesis, and potential for future technologies

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  34. Experimental and theoretical exploration of bismuth oxyhalide (BiOX, X = Cl, Br, I) nanoparticles in thermoelectric, optoelectronic, and photocatalytic applications

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  35. High thermoelectric performance induced by quasi-one-dimensional structure in X(Cs & Rb) 2 PtTe 2

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  36. Computational Investigation of the Thermoelectric Performance of Environmentally Friendly and Earth-Abundant SrZn 2 S 2 O

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  37. Advances in Regulating Thermoelectric Properties of Ca 3 Co 4 O 9 Materials through a Multiscale Strategy

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  38. Band convergence enabled high thermoelectric performance in LiTiTe 2 -type compounds

    Physical review. B./Physical review. B · 2026-05-04

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