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RESEARCH PAPER · Research · 2020

Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials

Maxwell Thomas Dylla, Alexander Dunn, Shashwat Anand, Anubhav Jain, Gerald Jeffrey Snyder

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Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric MaterialsOriginalPrediction of improved thermoelectric performance by ordering in double half-Heusler materials59Thermoelectric properties of n-type half-Heusler NbCoSn with heavy-element Pt substitution71Thermoelectric transport of semiconductor full-Heusler VFe 2 Al58Improved Thermoelectric Performance in N-Type Half-Heusler NbCoSn by Heavy-Element Pt Doping0Material Descriptors for the Discovery of Efficient Thermoelectrics58Advanced Thermoelectric Design: From Materials and Structures to Devices2519Ultra-High Thermoelectric Power Factors in Narrow Gap Materials with Asymmetric Bands31Improved thermoelectric properties of doped A0.5B0.5NiSn (A, B = Ti, Zr, Hf) with a special quasirandom structure4Advances in half-Heusler alloys for thermoelectric power generation274Chemical Bonding Origin of the Thermoelectric Power Factor in Half-Heusler Semiconductors34Thermoelectric coolers as thermal management systems for medical applications: Design, optimization, and advancement162Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry56Asymmetrical Transport Distribution Function: Skewness as a Key to Enhance Thermoelectric Performance20Thermoelectric property enhancement by merging bands in NbFeSb-based half-Heusler mixtures20Unraveling the relationships between chemical bonding and thermoelectric properties: n-type ABO 3 perovskites23The Importance of Avoided Crossings in Understanding High Valley Degeneracy in Half‐Heusler Thermoelectric Semiconductors18Bipolar conduction asymmetries lead to ultra-high thermoelectric power factor27Application of Materials Genome Methods in Thermoelectrics15Discovery and prediction capabilities in metal-based nanomaterials: An overview of the application of machine learning techniques and some recent advances47Explaining the electronic band structure of half-Heusler thermoelectric semiconductors for engineering high valley degeneracy25Structural Understanding of the Slater–Pauling Electron Count in Defective Heusler Thermoelectric TiFe1.5Sb as a Valence Balanced Semiconductor10Anomalous Thermoelectric Transport Phenomena from First‐Principles Computations of Interband Electron–Phonon Scattering27Data-Driven Enhancement of ZT in SnSe-Based Thermoelectric Systems51Artificial intelligence assisted thermoelectric materials design and discovery4Machine Learning for Harnessing Thermal Energy: From Materials Discovery to System Optimization85Low Lattice Thermal Conductivity in a Wider Temperature Range for Biphasic-Quaternary (Ti,V)CoSb Half-Heusler Alloys19The Importance of Mg–Sb Interactions in Achieving High Conduction Band Degeneracy in Mg3Sb2 for High n-Type Thermoelectric Performance14Classification and Prediction of Skyrmion Material Based on Machine Learning15Roadmap on energy harvesting materials118Artificial Intelligence Guided Thermoelectric Materials Design and Discovery27Machine learning prediction of thermal and elastic properties of double half-Heusler alloys22Structure and thermoelectric properties of half-Heusler-like TiFeCu Sb alloys12Machine Learning-Based Predictions for Half-Heusler Phases11Experimental discovery of novel ammonia synthesis catalysts via active learning21PEDOT-based thermoelectric composites: Preparation, mechanism and applications16Machine Learning-Based Predictions of Power Factor for Half-Heusler Phases5Machine learning for next-generation thermoelectrics16Entropy stabilized Heusler alloys for thermoelectric applications2Machine-Learning-Assisted Materials Discovery from Electronic Band Structure7Machine Learning Unveils the Physical Properties of Materials Driving Thermoelectric Generator Efficiency: The Case of Half-Heuslers6The effect of acceptor and donor doping on the electronic properties of the half-Heusler TiNiSn0Sensing the Future: Smart Nanomaterials Revolutionizing Environmental Monitoring1Deep learning-based superconductivity prediction and experimental tests11Electronic structure and mechanistic understanding of electrochemical H2 evolving activity of metal-bis(dithiolenes)14P-type dopability in Half-Heusler thermoelectric semiconductors12Theoretical prediction of electronic and thermal transport properties of the double half-Heusler compounds X 2 FeNiSn 2 ( X = Ta , Nb , V )6A review of machine learning approaches for the discovery of thermoelectric materials3Vacancy order–disorder transition and band convergence in HfRu1.5Sb: A first-principles study0Prediction of ABX Compounds (X = As, Sn, Sb, Pb, or Bi) with the MgAgAs Structure Type and Their Crystal Lattice Parameters0Recent advances in chalcogenides for mid-temperature thermoelectric materials4

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  1. Prediction of improved thermoelectric performance by ordering in double half-Heusler materials

    Journal of Materials Chemistry A · 2020-01-01

    Shuping Guo, Zihang Liu, Zhenzhen Feng, Tiantian Jia, Shashwat Anand, Gerald Jeffrey Snyder, Yongsheng Zhang

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  2. Thermoelectric properties of n-type half-Heusler NbCoSn with heavy-element Pt substitution

    Journal of Materials Chemistry A · 2020-01-01

    Federico M. Serrano-Sanchez, Ting Luo, Junjie Yu, Wenjie Xie, Congcong Le, Gudrun Auffermann, Anke Weidenkaff, Tiejun Zhu, Xinbing Zhao, J. A. Alonso, Baptiste Gault, Claudia Felser, Chenguang Fu

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  3. Thermoelectric transport of semiconductor full-Heusler VFe 2 Al

    Journal of Materials Chemistry C · 2020-01-01

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  4. Improved Thermoelectric Performance in N-Type Half-Heusler NbCoSn by Heavy-Element Pt Doping

    ChemRxiv · 2020-04-29

    Federico M. Serrano-Sanchez, Ting Luo, Junjie Yu, Wenjie Xie, Gudrun Auffermann, Anke Weidenkaff, Tiejun Zhu, Xinbing Zhao, J. A. Alonso, Baptiste Gault, Claudia Felser, Chenguang Fu

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  5. Material Descriptors for the Discovery of Efficient Thermoelectrics

    ACS Applied Energy Materials · 2020-05-22

    Patrizio Graziosi, Chathurangi Kumarasinghe, Neophytos Neophytou

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  6. Advanced Thermoelectric Design: From Materials and Structures to Devices

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

    The Journal of Physical Chemistry C · 2020-07-31

    Patrizio Graziosi, Neophytos Neophytou

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  8. Improved thermoelectric properties of doped A0.5B0.5NiSn (A, B = Ti, Zr, Hf) with a special quasirandom structure

    Journal of Materials Science · 2020-11-12

    Xiuting Xu, Yang Liu, Wei Fang, Sukai Teng, Jiaxi Wang, Fuli He, Yafan Wang, Fuxing Yin, Jun Li, Jia Li

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  9. 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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  10. Chemical Bonding Origin of the Thermoelectric Power Factor in Half-Heusler Semiconductors

    Chemistry of Materials · 2021-06-28

    Kasper Tolborg, Bo B. Iversen

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  11. Thermoelectric coolers as thermal management systems for medical applications: Design, optimization, and advancement

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  12. Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry

    Journal of Materials Chemistry A · 2021-12-22

    Shuping Guo, Shashwat Anand, Madison K. Brod, Yongsheng Zhang, Gerald Jeffrey Snyder

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  13. Asymmetrical Transport Distribution Function: Skewness as a Key to Enhance Thermoelectric Performance

    Research · 2022-01-01

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  14. Thermoelectric property enhancement by merging bands in NbFeSb-based half-Heusler mixtures

    Journal of Materials Chemistry A · 2022-01-01

    Zhuoyang Ti, Shuping Guo, Xuemei Zhang, Jingyu Li, Yongsheng Zhang

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  15. Unraveling the relationships between chemical bonding and thermoelectric properties: n-type ABO 3 perovskites

    Journal of Materials Chemistry A · 2022-01-01

    Yan Cao, Zhenyu Zhu, Xin Li, Jinyang Xi, David Joseph Singh, Lili Xi, Jiong Yang, Wenqing Zhang

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  16. The Importance of Avoided Crossings in Understanding High Valley Degeneracy in Half‐Heusler Thermoelectric Semiconductors

    Advanced Electronic Materials · 2022-02-12

    Madison K. Brod, Shashwat Anand, Gerald Jeffrey Snyder

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  17. 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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  18. Application of Materials Genome Methods in Thermoelectrics

    Frontiers in Materials · 2022-02-25

    Yan Cao, Ye Sheng, Xin Li, Lili Xi, Jiong Yang

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  19. Discovery and prediction capabilities in metal-based nanomaterials: An overview of the application of machine learning techniques and some recent advances

    Advanced Engineering Informatics · 2022-03-21

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  20. Explaining the electronic band structure of half-Heusler thermoelectric semiconductors for engineering high valley degeneracy

    MRS Bulletin · 2022-06-01

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  21. Structural Understanding of the Slater–Pauling Electron Count in Defective Heusler Thermoelectric TiFe1.5Sb as a Valence Balanced Semiconductor

    ACS Applied Electronic Materials · 2022-06-23

    Shashwat Anand, Gerald Jeffrey Snyder

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  22. Anomalous Thermoelectric Transport Phenomena from First‐Principles Computations of Interband Electron–Phonon Scattering

    Advanced Functional Materials · 2022-07-05

    Natalya S. Fedorova, Andrea Cepellotti, Boris Kozinsky

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  23. Data-Driven Enhancement of ZT in SnSe-Based Thermoelectric Systems

    Journal of the American Chemical Society · 2022-07-19

    Yea‐Lee Lee, Hyungseok Lee, Taeshik Kim, Sejin Byun, Yong Kyu Lee, Seunghun Jang, In Jae Chung, Hyunju Chang, Jino Im

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  24. Artificial intelligence assisted thermoelectric materials design and discovery

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  25. Machine Learning for Harnessing Thermal Energy: From Materials Discovery to System Optimization

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  26. Low Lattice Thermal Conductivity in a Wider Temperature Range for Biphasic-Quaternary (Ti,V)CoSb Half-Heusler Alloys

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    Nagendra S. Chauhan, Dipanwita Bhattacharjee, Tanmoy Maiti, Yury V. Kolen’ko, Yuzuru Miyazaki, Amrita Bhattacharya

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  27. The Importance of Mg–Sb Interactions in Achieving High Conduction Band Degeneracy in Mg3Sb2 for High n-Type Thermoelectric Performance

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  28. Classification and Prediction of Skyrmion Material Based on Machine Learning

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  30. Artificial Intelligence Guided Thermoelectric Materials Design and Discovery

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  31. Machine learning prediction of thermal and elastic properties of double half-Heusler alloys

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