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RESEARCH PAPER · Journal of Materials Chemistry A · 2020

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

Jiaxing Qu, Vladan Stevanović, Elif Ertekin, Prashun Gorai

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23 direct citing papers in this saved network. Explore the next layer with second-order citations.

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Doping by design: finding new n-type dopable ABX 4 Zintl phases for thermoelectricsOriginalEarly Career Researchers Present Their Latest Work at the Virtual Conference on Thermoelectrics 20202Native Defect Engineering in CuInTe239Defect chemistry and doping of BiCuSeO46Stress/pressure-stabilized cubic polymorph of Li 3 Sb with improved thermoelectric performance10Predicting energy and stability of known and hypothetical crystals using graph neural network43Computational design of thermoelectric alloys through optimization of transport and dopability19Y 2 Te 3 : A New n-Type Thermoelectric Material15Intrinsic properties and dopability effects on the thermoelectric performance of binary Sn chalcogenides from first principles9Upper-Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks27Cation disorder dominates the defect chemistry of high-voltage LiMn 1.5 Ni 0.5 O 4 (LMNO) spinel cathodes40Material descriptors for thermoelectric performance of narrow-gap semiconductors and semimetals28Intrinsic Defect Chemistry of High-Voltage LiMn1.5Ni0.5O4 (LMNO) Spinel Cathode2A search for new back contacts for CdTe solar cells48Structural and optoelectronic properties of thin film LaWN312Achieving n-type Conduction in AMg2Sb2 (A = Yb, Eu, Ca, Sr, Ba) Zintl Phases15Computational and Data‐Driven Development of Thermoelectric Materials0Leveraging language representation for materials exploration and discovery47Charting the chemical space of Zintl phases with graph neural networks and bonding insights2Designing a micro-cellulose membrane for hydrogen fuel cells6Mapping the configuration space of half-Heusler compounds via subspace identification for thermoelectric materials discovery4AI‐Driven Defect Engineering for Advanced Thermoelectric Materials37High throughput and machine learning approaches for thermoelectric materials4First-principles characterization of the native defect landscape across ZrIrSb and related half-Heusler chemistries0

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  1. Early Career Researchers Present Their Latest Work at the Virtual Conference on Thermoelectrics 2020

    ACS Applied Energy Materials · 2020-11-23

    Alexandra Zevalkink, Prashun Gorai, Paolo Mele, Dario Narducci, Yanzhong Pei

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  2. Native Defect Engineering in CuInTe2

    Chemistry of Materials · 2020-12-16

    Jesse Adamczyk, Lídia C. Gomes, Jiaxing Qu, Grace A. Rome, Samantha M. Baumann, Elif Ertekin, Eric S. Toberer

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  3. 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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  4. Stress/pressure-stabilized cubic polymorph of Li 3 Sb with improved thermoelectric performance

    Journal of Materials Chemistry A · 2021-01-01

    Mujde Yahyaoglu, Thomas Soldi, Melis Özen, Christophe Candolfi, Gerald Jeffrey Snyder, Umut Aydemir

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  5. 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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  6. Computational design of thermoelectric alloys through optimization of transport and dopability

    Materials Horizons · 2021-11-26

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

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  7. 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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  8. Intrinsic properties and dopability effects on the thermoelectric performance of binary Sn chalcogenides from first principles

    Frontiers in Electronic Materials · 2022-11-24

    Ferdaushi Alam Bipasha, Lídia C. Gomes, Jiaxing Qu, Elif Ertekin

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  9. 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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  10. Cation disorder dominates the defect chemistry of high-voltage LiMn 1.5 Ni 0.5 O 4 (LMNO) spinel cathodes

    Journal of Materials Chemistry A · 2023-01-01

    Jiayi Cen, Bonan Zhu, Seán R. Kavanagh, Alexander G. Squires, David O. Scanlon

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  11. 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

    Read original paper ↗ ·

  12. Intrinsic Defect Chemistry of High-Voltage LiMn1.5Ni0.5O4 (LMNO) Spinel Cathode

    ChemRxiv · 2023-01-03

    Jiayi Cen, Bonan Zhu, Seán R. Kavanagh, Alexander G. Squires, David O. Scanlon

    Read original paper ↗ ·

  13. A search for new back contacts for CdTe solar cells

    Science Advances · 2023-02-24

    Prashun Gorai, Dmitry N. Krasikov, Sachit Grover, Gang Xiong, Wyatt K. Metzger, Vladan Stevanović

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  14. Structural and optoelectronic properties of thin film LaWN3

    Physical Review Materials · 2023-08-23

    Rebecca W. Smaha, John S. Mangum, Ian Andreas Leahy, Julian Calder, Matthew P. Hautzinger, Christopher P. Muzzillo, Craig L. Perkins, Kevin R. Talley, Serena Eley, Prashun Gorai, Sage R. Bauers, Andriy Zakutayev

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  15. Achieving n-type Conduction in AMg2Sb2 (A = Yb, Eu, Ca, Sr, Ba) Zintl Phases

    Acta Materialia · 2023-09-13

    Xin Zheng, Airan Li, Shuo Liu, Zhongkang Han, Min Zhang, Feng Liu, Chenguang Fu, Tiejun Zhu

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  16. Computational and Data‐Driven Development of Thermoelectric Materials

    Unknown journal · 2023-12-08

    Prashun Gorai, Michael Y. Toriyama

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  17. Leveraging language representation for materials exploration and discovery

    npj Computational Materials · 2024-03-21

    Jiaxing Qu, Yuxuan Richard Xie, Kamil Ciesielski, Claire E. Porter, Eric S. Toberer, Elif Ertekin

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

    Journal of Materials Chemistry A · 2025-01-01

    Rinkumoni Chaliha, Manish Kumar Kothakonda, Cheng‐Wei Lee, Jeffrey Law, Qian Yang, Svilen Bobev, Prashun Gorai

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  19. Designing a micro-cellulose membrane for hydrogen fuel cells

    RSC Sustainability · 2025-01-01

    Aniket Raut, Haoyan Fang, Yu‐Chung Lin, F. Riyazur Rahman, Shi Fu, Yifan Yin, Yiwei Fang, David Sprouster, Rebecca Isseroff, Sunil K. Sharma, Priyanka R. Sharma, Devanshi Bhardwaj, Mounesha N. Garaga, Steve Greenbaum, Sheng Zhang, Miriam Rafailovich

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  20. Mapping the configuration space of half-Heusler compounds via subspace identification for thermoelectric materials discovery

    Journal of Materials Chemistry A · 2025-01-01

    Angela Pak, Kamil Ciesielski, Maria Wróblewska, Eric S. Toberer, Elif Ertekin

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  21. AI‐Driven Defect Engineering for Advanced Thermoelectric Materials

    Advanced Materials · 2025-06-23

    Chenguang Fu, Mouyang Cheng, Nguyen Tuan Hung, Eunbi Rha, Zhantao Chen, Ryotaro Okabe, Denisse Córdova Carrizales, Manasi Mandal, Yongqiang Q. Cheng, Mingda Li

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  22. High throughput and machine learning approaches for thermoelectric materials

    MRS Bulletin · 2025-08-01

    Eric S. Toberer, Andrew C. Novick, Elif Ertekin

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  23. First-principles characterization of the native defect landscape across ZrIrSb and related half-Heusler chemistries

    Journal of Materials Chemistry C · 2026-01-01

    Angela Pak, Elif Ertekin

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