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RESEARCH PAPER · Materials Horizons · 2020

Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials

Prashun Gorai, Alex M. Ganose, Alireza Faghaninia, Anubhav Jain, Vladan Stevanović

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Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materialsOriginalDoping by design: finding new n-type dopable ABX 4 Zintl phases for thermoelectrics23High-Performance Mg 3 Sb 2- x Bi x Thermoelectrics: Progress and Perspective100New n-Type Zintl Phases for Thermoelectrics: Discovery, Structural Characterization, and Band Engineering of the Compounds A 2 CdP 2 (A = Sr, Ba, Eu)41Defect chemistry and doping of BiCuSeO46Defect engineering in thermoelectric materials: what have we learned?481First-principles predictions of low lattice thermal conductivity and high thermoelectric performance of AZnSb (A = Rb, Cs)17Computationally Guided Discovery of Axis-Dependent Conduction Polarity in NaSnAs Crystals26Thermoelectric Performance Enhancement of the Cost-Effective Phosphide ZnCu2P810First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications43Intertwined nontrivial band topology and giant Rashba spin splitting14Predicting energy and stability of known and hypothetical crystals using graph neural network43Electronic structure, optical, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) n-type narrow band gap semiconductors11Dwelling deep into the anisotropic transport of Zintl Ca3Sb22Text Mining for Energy Materials3Combined Tactics for Elevating the Thermoelectric Performance of CaMg 2 Sb 2 ‐Based p‐type Materials15Suppressing Charged Cation Antisites via Se Vapor Annealing Enables p‐Type Dopability in AgBiSe 2 –SnSe Thermoelectrics35Low lattice thermal conductivity in Zintl phases Na2AuBi and Na2AuSb : An ab initio study8Y 2 Te 3 : A New n-Type Thermoelectric Material15Thermoelectric properties of Rashba compounds KSnX (X = Sb, Bi)3NaCdSb: An Orthorhombic Zintl Phase with Exceptional Intrinsic Thermoelectric Performance2NaCdSb: An Orthorhombic Zintl Phase with Exceptional Intrinsic Thermoelectric Performance47Computational Identification of Ternary Wide-Band-Gap Oxides for High-Power Electronics13Upper-Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks27Material descriptors for thermoelectric performance of narrow-gap semiconductors and semimetals28Origin of the negative longitudinal piezoelectric effect and electric auxetic effect in hexagonal A I B IV C V semiconductors5SrCuP and SrCuSb Zintl phases as potential thermoelectric materials11Coexistence of giant Rashba splitting, multiple band inversion, and multiple Dirac surface states in the three-dimensional topological insulator XSnBi (X=Rb,Cs)15Predicting thermoelectric transport properties from composition with attention-based deep learning25Computational and Data‐Driven Development of Thermoelectric Materials0Acoustic phonon softening enhances phonon scattering in Zintl-phase II-I-V compounds15Low Lattice Thermal Conductivity-Driven Promising Thermoelectric Figure of Merit in NaSrSb and NaBaSb Zintl Phases11Structural, Electronic and Optical Properties of the Zintl-Phases NaXSb (X= Sr, Ba)0Band Degeneracy and Anisotropy Enhances Thermoelectric Performance from Sb 2 Si 2 Te 6 to Sc 2 Si 2 Te 645Quaternary Zintl Phases Ba2InSnP3 and Ba2InSnAs3 with Complex Structures and n-Type Semiconducting Behavior9Near stoichiometric-ratio Mg3Sb2 thermoelectric thin films fabricated via multi-step annealing strategies8The Rattler-Induced Flat Phonon Modes in KCaBi Driven Lower Thermal Conductivity Compared to KCaSb8Charting the chemical space of Zintl phases with graph neural networks and bonding insights2Establishing baselines for generative discovery of inorganic crystals10Prediction of the Topologically Nontrivial Phase in Three-Dimensional ABX Zintl Compounds4Ag Vacancies as “Killer-Defects” in CaAgSb Thermoelectrics3Double lone pair electrons driving polar semiconductors and metals0Composite quantum materials hosting giant Rashba effect, topological phases, and electric polarization control11High throughput and machine learning approaches for thermoelectric materials4Large thermoelectric effect driven by high-order anharmonicity from synergistic lone-pair electrons and rattling modes in K 3 Au 3 Sb 20Ferroelectric Rashba topological phase in noncentrosymmetric CsSiBi0Electronic properties of NaGeAs: First principles calculations0First-principles investigation of synergistic rattling and delocalization effects on ultralow lattice thermal conductivity and thermoelectric performance in Zintl phase RbSnSb0Pressure‐Induced Topological Dirac Semimetallic Phase in KCdP1Interplay between anharmonic lattice dynamics and bipolar-transport-driven anomalous transport in Zintl phase K X Sb ( X = Ge , Sn , Pb )0

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  1. Doping by design: finding new n-type dopable ABX 4 Zintl phases for thermoelectrics

    Journal of Materials Chemistry A · 2020-01-01

    Jiaxing Qu, Vladan Stevanović, Elif Ertekin, Prashun Gorai

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  2. High-Performance Mg 3 Sb 2- x Bi x Thermoelectrics: Progress and Perspective

    Research · 2020-01-01

    Airan Li, Chenguang Fu, Xinbing Zhao, Tiejun Zhu

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  3. New n-Type Zintl Phases for Thermoelectrics: Discovery, Structural Characterization, and Band Engineering of the Compounds A 2 CdP 2 (A = Sr, Ba, Eu)

    Chemistry of Materials · 2020-12-14

    Adam Balvanz, Jiaxing Qu, Sviatoslav Baranets, Elif Ertekin, Prashun Gorai, Svilen Bobev

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  4. Defect chemistry and doping of BiCuSeO

    Journal of Materials Chemistry A · 2021-01-01

    Michael Y. Toriyama, Jiaxing Qu, Gerald Jeffrey Snyder, Prashun Gorai

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  5. Defect engineering in thermoelectric materials: what have we learned?

    Chemical Society Reviews · 2021-01-01

    Yun Zheng, Tyler J. Slade, Lei Hu, Xian Yi Tan, Yubo Luo, Zhong‐Zhen Luo, Jianwei Xu, Qingyu Yan, Mercouri G. Kanatzidis

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  6. First-principles predictions of low lattice thermal conductivity and high thermoelectric performance of AZnSb (A = Rb, Cs)

    RSC Advances · 2021-01-01

    Enamul Haque

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  7. Computationally Guided Discovery of Axis-Dependent Conduction Polarity in NaSnAs Crystals

    Chemistry of Materials · 2021-01-15

    Andrew M. Ochs, Prashun Gorai, Yaxian Wang, Michael R. Scudder, Karl G. Koster, Curtis E. Moore, Vladan Stevanović, Joseph P. Heremans, Wolfgang Windl, Eric S. Toberer, Joshua E. Goldberger

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  8. Thermoelectric Performance Enhancement of the Cost-Effective Phosphide ZnCu2P8

    ACS Applied Energy Materials · 2021-04-27

    Justin Mark, Takao Mori

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  9. First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

    Physica Scripta · 2021-07-06

    Peeyush Kumar Kamlesh, Rohit Agarwal, Upasana Rani, Ajay Singh Verma

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  10. Intertwined nontrivial band topology and giant Rashba spin splitting

    Physical review. B./Physical review. B · 2021-08-09

    Chiranjit Mondal, Chanchal K. Barman, Aftab Alam, Biswarup Pathak

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  11. Predicting energy and stability of known and hypothetical crystals using graph neural network

    Patterns · 2021-09-30

    Shubham Pandey, Jiaxing Qu, Vladan Stevanović, Peter C. St. John, Prashun Gorai

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  12. Electronic structure, optical, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) n-type narrow band gap semiconductors

    Materials Science in Semiconductor Processing · 2022-01-13

    Salma Farhana Aman, Hind Mohammed Albalawi, Hafiz Muhammad Tahir Farid, Khaled Hussein Mahmoud, Zeinhom Mohamed El-Bahy

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  13. Dwelling deep into the anisotropic transport of Zintl Ca3Sb2

    Materials Science and Engineering B · 2022-03-08

    Trupti K. Gajaria, Shivam Jani, Brahmananda Chakraborty, Prafulla K. Jha

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  14. Text Mining for Energy Materials

    Journal of Research in Science and Engineering · 2022-03-31

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  15. Combined Tactics for Elevating the Thermoelectric Performance of CaMg 2 Sb 2 ‐Based p‐type Materials

    Advanced Electronic Materials · 2022-07-24

    Xin Shi, Liangzi Deng, Zhongxin Liang, Shaowei Song, Congcong Xu, Dezhi Wang, C. W. Chu, David Joseph Singh, Zhifeng Ren

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  16. Suppressing Charged Cation Antisites via Se Vapor Annealing Enables p‐Type Dopability in AgBiSe 2 –SnSe Thermoelectrics

    Advanced Materials · 2022-08-09

    Hanhwi Jang, Michael Y. Toriyama, Stanley Abbey, Brakowaa Frimpong, James Patrick Male, Gerald Jeffrey Snyder, Yeon Sik Jung, Min‐Wook Oh

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  17. Low lattice thermal conductivity in Zintl phases Na2AuBi and Na2AuSb : An ab initio study

    Physical Review Materials · 2022-08-22

    Mohd Zeeshan, Chandan Kumar Vishwakarma, Brajesh Kumar Mani

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  18. Y 2 Te 3 : A New n-Type Thermoelectric Material

    ACS Applied Materials & Interfaces · 2022-09-19

    Michael Y. Toriyama, Dean Cheikh, Sabah K. Bux, Gerald Jeffrey Snyder, Prashun Gorai

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  19. Thermoelectric properties of Rashba compounds KSnX (X = Sb, Bi)

    Journal of Applied Physics · 2022-10-06

    Niharendu Barman, Md. Matin, A. Roy Barman, Prabir Kumar Haldar

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  20. NaCdSb: An Orthorhombic Zintl Phase with Exceptional Intrinsic Thermoelectric Performance

    Angewandte Chemie · 2022-10-13

    Kai Guo, Yuting Zhang, Song An Yuan, Qinghang Tang, Lin Chen, Pengfei Luo, Jiong Yang, Shusheng Pan, Li‐Dong Zhao, Guofeng Cheng, Jiye Zhang, Jun Luo

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  21. NaCdSb: An Orthorhombic Zintl Phase with Exceptional Intrinsic Thermoelectric Performance

    Angewandte Chemie International Edition · 2022-10-13

    Kai Guo, Yuting Zhang, Song An Yuan, Qinghang Tang, Lin Chen, Pengfei Luo, Jiong Yang, Shusheng Pan, Li‐Dong Zhao, Guofeng Cheng, Jiye Zhang, Jun Luo

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  22. Computational Identification of Ternary Wide-Band-Gap Oxides for High-Power Electronics

    PRX Energy · 2022-12-20

    Emily M. Garrity, Cheng‐Wei Lee, Prashun Gorai, M. Brooks Tellekamp, Andriy Zakutayev, Vladan Stevanović

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  23. Upper-Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks

    JACS Au · 2022-12-31

    Jeffrey Law, Shubham Pandey, Prashun Gorai, Peter C. St. John

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

    Materials Horizons · 2023-01-01

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  25. Origin of the negative longitudinal piezoelectric effect and electric auxetic effect in hexagonal A I B IV C V semiconductors

    Physical Chemistry Chemical Physics · 2023-01-01

    Ling-Xu Zhao, Jian Liu

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  26. SrCuP and SrCuSb Zintl phases as potential thermoelectric materials

    Journal of Alloys and Compounds · 2023-02-01

    Adrien Moll, A. Hamidou, Jean‐Claude Crivello, Jean‐Marc Joubert, E. Alleno, Céline Barreteau

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  27. Coexistence of giant Rashba splitting, multiple band inversion, and multiple Dirac surface states in the three-dimensional topological insulator XSnBi (X=Rb,Cs)

    Physical review. B./Physical review. B · 2023-02-21

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  28. Predicting thermoelectric transport properties from composition with attention-based deep learning

    Machine Learning Science and Technology · 2023-03-01

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  29. Computational and Data‐Driven Development of Thermoelectric Materials

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  30. Acoustic phonon softening enhances phonon scattering in Zintl-phase II-I-V compounds

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  31. Low Lattice Thermal Conductivity-Driven Promising Thermoelectric Figure of Merit in NaSrSb and NaBaSb Zintl Phases

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  32. Structural, Electronic and Optical Properties of the Zintl-Phases NaXSb (X= Sr, Ba)

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  33. 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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  34. Quaternary Zintl Phases Ba2InSnP3 and Ba2InSnAs3 with Complex Structures and n-Type Semiconducting Behavior

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  35. Near stoichiometric-ratio Mg3Sb2 thermoelectric thin films fabricated via multi-step annealing strategies

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  36. The Rattler-Induced Flat Phonon Modes in KCaBi Driven Lower Thermal Conductivity Compared to KCaSb

    The Journal of Physical Chemistry C · 2024-09-19

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  37. Charting the chemical space of Zintl phases with graph neural networks and bonding insights

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  38. Establishing baselines for generative discovery of inorganic crystals

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  39. Prediction of the Topologically Nontrivial Phase in Three-Dimensional ABX Zintl Compounds

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  41. Double lone pair electrons driving polar semiconductors and metals

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  43. High throughput and machine learning approaches for thermoelectric materials

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  44. Large thermoelectric effect driven by high-order anharmonicity from synergistic lone-pair electrons and rattling modes in K 3 Au 3 Sb 2

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  45. Ferroelectric Rashba topological phase in noncentrosymmetric CsSiBi

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  47. First-principles investigation of synergistic rattling and delocalization effects on ultralow lattice thermal conductivity and thermoelectric performance in Zintl phase RbSnSb

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  48. Pressure‐Induced Topological Dirac Semimetallic Phase in KCdP

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  49. Interplay between anharmonic lattice dynamics and bipolar-transport-driven anomalous transport in Zintl phase K X Sb ( X = Ge , Sn , Pb )

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