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RESEARCH PAPER · The Journal of Physical Chemistry C · 2020

Ultra-High Thermoelectric Power Factors in Narrow Gap Materials with Asymmetric Bands

Patrizio Graziosi, Neophytos Neophytou

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Ultra-High Thermoelectric Power Factors in Narrow Gap Materials with Asymmetric BandsOriginalAdvances in half-Heusler alloys for thermoelectric power generation274Hydrostatic Pressure Tuning of Thermal Conductivity for PbTe and PbSe Considering Pressure-Induced Phase Transitions16Mobility Ratio as a Probe for Guiding Discovery of Thermoelectric Materials: The Case of Half-Heusler Phase ScNiSb1−xTex20Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles67Limits of thermoelectric performance with a bounded transport distribution23Bands and Bandgaps in Solids0Bipolar conduction asymmetries lead to ultra-high thermoelectric power factor27Bands and Bandgaps in Solids4Material descriptors for thermoelectric performance of narrow-gap semiconductors and semimetals28Improved Thermoelectric Performance of NbCoSb with Intrinsic Nb Vacancies and Ni-Doping-Induced Band Degeneracy5ElecTra code: Full-band electronic transport properties of materials44On electrical transport and thermoelectric performance in Half-Heusler phase ScNiSb3Roadmap on thermoelectricity30Ultralow lattice thermal conductivity induced by anharmonic cation rattling and significant role of intrinsic point defects in TlBiS217Unravelling the need for balancing band convergence and resonant level in Sn 1− x − y In x Mn y Te for high thermoelectric performance5Room Temperature Lattice Thermal Conductivity of GeSn Alloys25Machine Learning Unveils the Physical Properties of Materials Driving Thermoelectric Generator Efficiency: The Case of Half-Heuslers6Materials Design Criteria for Ultrahigh Thermoelectric Power Factors in Metals29Revealing the significant role of band structure asymmetry on thermoelectric bipolar conduction16Complex thermoelectric transport in Bi-Sb alloys11Phonon and electron transport engineering for enhanced thermoelectric performance and the challenges of device integration21Ultralow lattice thermal conductivity and exceptional thermoelectric performance in the YbBi2 monolayer induced by strong four-phonon scattering1High-Efficiency Solar-To-Hydrogen Conversion and Complementary Thermoelectric Performance of GeSnS 2 Monolayer25Theoretical insights into the electronic structures and transport properties of Ag3TaX4 (X = S, Se, Te) compounds for energy applications3Carrier scattering mechanism change in Se and S co-doped AgSbTe2 thermoelectric materials0Enhancement of thermoelectric performance in two-dimensional materials: A review of recent progress3Unlocking Multi‐Valley Energy Pockets and Interface‐Induced Phonon Filtering in InSb Thermoelectrics by Reaction‐Driven Interface Engineering0Valley-dependent electron-phonon scattering in thermoelectric semimetal Ta 2 PdSe 60Efficient Descriptors for the Power Factor of Thermoelectric Materials0Features in temperature evolution of Raman spectra in layered thermoelectric n-type Bi2Te2.4Se0.6 due to intrinsic conductivity onset0Ab Initio Thermoelectric Transport Calculations of Alloyed Half‐Heuslers0

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  1. Advances in half-Heusler alloys for thermoelectric power generation

    Materials Advances · 2021-01-01

    Robert J. Quinn, Jan‐Willem G. Bos

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  2. Hydrostatic Pressure Tuning of Thermal Conductivity for PbTe and PbSe Considering Pressure-Induced Phase Transitions

    ACS Omega · 2021-01-26

    Min Zhang, G.H. Tang, Yifei Li

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  3. Mobility Ratio as a Probe for Guiding Discovery of Thermoelectric Materials: The Case of Half-Heusler Phase ScNiSb1−xTex

    Physical Review Applied · 2021-04-28

    Kamil Ciesielski, Izabela Wolańska, Karol Synoradzki, Damian Szymański, D. Kaczorowski

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  4. Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles

    Physical review. B./Physical review. B · 2021-11-03

    Zhen Li, Patrizio Graziosi, Neophytos Neophytou

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  5. Limits of thermoelectric performance with a bounded transport distribution

    Physical review. B./Physical review. B · 2021-11-15

    Jesse Maassen

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  6. Bands and Bandgaps in Solids

    Springer eBooks · 2022-01-01

    Karl W. Böer, Udo W. Pohl

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  7. Bipolar conduction asymmetries lead to ultra-high thermoelectric power factor

    Applied Physics Letters · 2022-02-14

    Patrizio Graziosi, Zhen Li, Neophytos Neophytou

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  8. Bands and Bandgaps in Solids

    Springer eBooks · 2023-01-01

    Karl W. Böer, Udo W. Pohl

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  9. Material descriptors for thermoelectric performance of narrow-gap semiconductors and semimetals

    Materials Horizons · 2023-01-01

    Michael Y. Toriyama, Adam N. Carranco, Gerald Jeffrey Snyder, Prashun Gorai

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  10. Improved Thermoelectric Performance of NbCoSb with Intrinsic Nb Vacancies and Ni-Doping-Induced Band Degeneracy

    ACS Applied Energy Materials · 2023-01-05

    Zhang Ju, Yuanxu Wang, Shiqi Zhong, San-Huang Ke

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  11. ElecTra code: Full-band electronic transport properties of materials

    Computer Physics Communications · 2023-01-25

    Patrizio Graziosi, Zhen Li, Neophytos Neophytou

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  12. On electrical transport and thermoelectric performance in Half-Heusler phase ScNiSb

    International Journal of Modern Physics B · 2023-03-30

    Kamil Ciesielski, D. Kaczorowski

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  13. Roadmap on thermoelectricity

    Nanotechnology · 2023-04-05

    Cristina Artini, Giovanni Pennelli, Patrizio Graziosi, Zhen Li, Neophytos Neophytou, Claudio Melis, Luciano Colombo, Eleonora Isotta, Ketan Lohani, Paolo Scardi, Alberto Castellero, Marcello Baricco, Mauro Palumbo, Silvia Casassa, Lorenzo Maschio, Marcella Pani, Giovanna Latronico, Paolo Mele, Francesca Di Benedetto, Gaetano Contento, Maria Federica De Riccardis, R. Fucci, Barbara Palazzo, A. Rizzo, Valeria Demontis, Domenic Prete, Muhammad Isram, Francesco Rossella, Alberto Ferrario, Alvise Miozzo, Stefano Boldrini, Elisabetta Dimaggio, Franzini M., Simone Galliano, Claudia Barolo, Saeed Mardi, Andrea Reale, Bruno Lorenzi, Dario Narducci, Vanira Trifiletti, Silvia Milita, A. Bellucci, Daniele Maria Trucchi

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  14. Ultralow lattice thermal conductivity induced by anharmonic cation rattling and significant role of intrinsic point defects in TlBiS2

    Physical review. B./Physical review. B · 2023-06-12

    Miaomiao Jian, Zhenzhen Feng, Yazhu Xu, Yuli Yan, Gaofeng Zhao, David Joseph Singh

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  15. Unravelling the need for balancing band convergence and resonant level in Sn 1− x − y In x Mn y Te for high thermoelectric performance

    Journal of Materials Chemistry A · 2023-12-05

    Shantanu Misra, Bartłomiej Wiendlocha, Soufiane El Oualid, A. Dauscher, Bertrand Lenoir, Christophe Candolfi

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  16. Room Temperature Lattice Thermal Conductivity of GeSn Alloys

    ACS Applied Energy Materials · 2024-05-15

    Omar Concepción, Jhonny Tiscareño-Ramírez, Ada Angela Chimienti, Thomas Claßen, Agnieszka Anna Corley‐Wiciak, Andrea Tomadin, Davide Spirito, Dario Pisignano, Patrizio Graziosi, Z. Ikonić, Qing‐Tai Zhao, Detlev Grützmacher, Giovanni Capellini, Stefano Roddaro, Michele Virgilio, Dan Buca

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  17. Machine Learning Unveils the Physical Properties of Materials Driving Thermoelectric Generator Efficiency: The Case of Half-Heuslers

    ACS Applied Energy Materials · 2024-11-12

    Anastasiia S. Tukmakova, Patrizio Graziosi

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  18. Materials Design Criteria for Ultrahigh Thermoelectric Power Factors in Metals

    PRX Energy · 2024-12-27

    Patrizio Graziosi, Kim-Isabelle Mehnert, Rajeev Dutt, Jan‐Willem G. Bos, Neophytos Neophytou

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  19. Revealing the significant role of band structure asymmetry on thermoelectric bipolar conduction

    Physical review. B./Physical review. B · 2025-01-31

    Jiamin Qiu, Shizhen Zhi, Peng Zhao, Jian Wang, Xiaojing Ma, Sheng Ye, Chenhao Lin, Xuanhe Zhang, Zuoxu Wu, Sichen Duan, Honghao Yao, Feng Cao, Qian Zhang, Jun Mao

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  20. Complex thermoelectric transport in Bi-Sb alloys

    Applied Physics Reviews · 2025-02-05

    Rachel Orenstein, Kamil Ciesielski, Karol Synoradzki, Jiaxing Qu, Ferdaushi Alam Bipasha, Lídia C. Gomes, Jesse Adamczyk, Shannon Berger, Elif Ertekin, Eric S. Toberer

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  21. Phonon and electron transport engineering for enhanced thermoelectric performance and the challenges of device integration

    Energy Materials · 2025-06-19

    Marisol Martín‐González, Ketan Lohani, Neophytos Neophytou

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  22. Ultralow lattice thermal conductivity and exceptional thermoelectric performance in the YbBi2 monolayer induced by strong four-phonon scattering

    Materials Research Bulletin · 2025-08-09

    Meng-Yuan Yu, Chuan‐Lu Yang, Xiaohu Li, Yuliang Liu, Wenkai Zhao, Feng Gao

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  23. High-Efficiency Solar-To-Hydrogen Conversion and Complementary Thermoelectric Performance of GeSnS 2 Monolayer

    Langmuir · 2025-10-14

    Nguyen Hoang Linh, Đinh Thế Hưng, To Toan Thang, Do Van Truong

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  24. Theoretical insights into the electronic structures and transport properties of Ag3TaX4 (X = S, Se, Te) compounds for energy applications

    Next Materials · 2025-11-24

    Md. Abdur Rashid, Md. Sharear Aman, Bipanko Kumar Mondal, Jaker Hossain

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  25. Carrier scattering mechanism change in Se and S co-doped AgSbTe2 thermoelectric materials

    Journal of the Korean Ceramic Society · 2026-01-21

    Minsu Heo, Yun Jeong Kim Yun Jeong Kim, Ui Chan Song, Chang-Hui Jeong, Jun Kyo Seo, Sang‐il Kim, Hyun-Sik Kim

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  26. Enhancement of thermoelectric performance in two-dimensional materials: A review of recent progress

    Physical Review Materials · 2026-02-12

    Gözde Özbal Sargın, Engin Durgun, Cem Sevik, Hâldun Sevinçli

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  27. Unlocking Multi‐Valley Energy Pockets and Interface‐Induced Phonon Filtering in InSb Thermoelectrics by Reaction‐Driven Interface Engineering

    Advanced Functional Materials · 2026-04-23

    Jiwu Xin, Xiao Ping Yang, Xiao‐Lei Shi, Chengyun Xu, Xi Ling, Pengyu Zhang, Jinfeng Dong, Yong Du, Haisheng Chen, Ting Zhang, Zhi‐Gang Chen

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  28. Valley-dependent electron-phonon scattering in thermoelectric semimetal Ta 2 PdSe 6

    Physical review. B./Physical review. B · 2026-05-07

    Masayuki Ochi, Hitoshi Mori, Akitoshi Nakano

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  29. Efficient Descriptors for the Power Factor of Thermoelectric Materials

    ACS Applied Energy Materials · 2026-06-17

    Nirmal K. Ramalingam, Rajeev Dutt, Bhawna Sahni, Ankit Kumar, Neophytos Neophytou

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  30. Features in temperature evolution of Raman spectra in layered thermoelectric n-type Bi2Te2.4Se0.6 due to intrinsic conductivity onset

    Journal of Alloys and Compounds · 2026-08-21

    Maksim N. Yapryntsev, Nikita Anosov, Daniil Popkov, Oleg N. Ivanov

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  31. Ab Initio Thermoelectric Transport Calculations of Alloyed Half‐Heuslers

    Advanced Science · 2026-09-09

    Ankit Kumar, Bhawna Sahni, Neophytos Neophytou

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