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RESEARCH PAPER · Physical review. B./Physical review. B · 2019

Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds

Zhenzhen Feng, Yuhao Fu, Aditya Putatunda, Yongsheng Zhang, David Joseph Singh

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Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compoundsOriginalA high throughput search for efficient thermoelectric half-Heusler compounds33High-throughput computational screening of 2D materials for thermoelectrics63Prediction of improved thermoelectric performance by ordering in double half-Heusler materials59Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors79Vibrational Entropy Stabilizes Distorted Half-Heusler Structures17Prediction of ternary alkaline-earth metal Sn(II) and Pb(II) chalcogenide semiconductors5Electronic structure and thermoelectric properties of HfRhZ(Z = As, Sb and Bi) half-Heusler compounds16Thermoelectric Transport Parameters of p‐Type RuVAs and RuNbAs Heusler Alloys11High-throughput screening of quaternary compounds and new insight for excellent thermoelectric performance0Optimization of Criteria for an Efficient Screening of New Thermoelectric Compounds: The TiNiSi Structure-Type as a Case-Study10Copper(I)-Based Flexible Organic–Inorganic Coordination Polymer and Analogues: High-Power Factor Thermoelectrics21Discovery of high performance thermoelectric chalcogenides through first-principles high-throughput screening12Thermoelectric and mechanical properties of XHfSn (X=Ni, Pd and Pt) semiconducting Half-heusler alloys: A first-principles study27Binary and Ternary Colloidal Cu‐Sn‐Te Nanocrystals for Thermoelectric Thin Films14First-principles study of electronic structure and thermoelectric properties of p-type XIrSb(X = Ti, Zr and Hf) half-Heusler compounds25Assessing the structural, electronic, elastic and thermoelectric properties of PtTiSn and PdLaBi transition metal alloys from the first-principles prospective13Ferromagnetism in a Semiconductor with Mobile Carriers via Low-Level Nonmagnetic Doping9A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn8Zintl chemistry leading to ultralow thermal conductivity, semiconducting behavior, and high thermoelectric performance of hexagonal KBaBi44Thermoelectrics by Computational Design: Progress and Opportunities43Low thermal conductivity and semimetallic behavior in some TiNiSi structure-type compounds10The effective mass, fitness function and enhanced thermoelectric properties in CuSbS2 for p-type thermoelectric material applications: Density functional theory approach9Inspecting the electronic structure and thermoelectric power factor of novel p-type half-Heuslers87Novel two-dimensional beta-XTe (X = Ge, Sn, Pb) as promising room-temperature thermoelectrics11High-Throughput Screening of Quaternary Compounds and New Insights for Excellent Thermoelectric Performance13Thermoelectric Properties and High Degree of Plastic Deformation in Zrrhbi Heusler Alloys0Thermoelectric property enhancement by merging bands in NbFeSb-based half-Heusler mixtures20Computational search for itinerant n -type and p -type magnetic semiconductors: Arsenopyrites as bipolar magnetic semiconductors4LiAlTt (Tt = Si, Ge): Experimental and Theoretical Reinvestigation on the Thermoelectric Properties of 8-Valence-Electron Half-Heusler Compounds13Probing Optoelectronic and Thermoelectric Properties of Lead-Free Perovskite SnTiO3: HSE06 and Boltzmann Transport Calculations21First-principles investigation of the structural, mechanical, electronic and thermoelectric properties of ZnFeNbAl Heusler compound3Investigation of the electronic structure, mechanical, and thermoelectric properties of novel semiconductor compounds: XYTe (X = Ti/Sc; Y = Fe/Co)9The peculiar potential of transition metal dichalcogenides for thermoelectric applications: A perspective on future computational research5Electronic, optical and huge figure of merit of MnFeTe Heuslerene1First-principles investigations of structural, electronic, vibrational, and thermoelectric properties of half-Heusler VYGe(Y=Rh, Co, Ir)compounds12Computational and Data‐Driven Development of Thermoelectric Materials0Suppressed Lattice Thermal Conductivity in Haeckelite Compounds for High-Performance Thermoelectric Applications4Impact of Ir doping on the thermoelectric transport properties of half-Heusler alloys5Frontiers in Magnetic Materials1Structural, electronic, mechanical, optical and magnetic properties of RhNbZ (Z = Li, Si, As) Half-Heusler compounds: a first-principles study7A comparative study of stability, charge transfer estimation, opto-electronic and thermoelectric performance of HoNiAs and HoNiSb half-Heusler alloys1Controlling electronic transport properties in Half-Heusler compound of Zr0.5Hf0.5NiSn through isovalent and aliovalent substitutions0Ab initio study of the vanadium-based half Heusler alloys VRh Z ( Z = Ge , Si , Sn ) as potential thermoelectric materials2DFT study of structural, mechanical, electronic, and thermoelectric properties of YNbNi2X2 (X=Si or Ge) double half-Heusler alloy0Multiscale calculations reveal the coordinated regulation of thermal conductivity of thermoelectric materials by high-order anharmonic and wave-like phonon transport0Generalized rattling and thermal conductivity: Cubic LaRhTe2Exploring the multifaceted properties of half-Heusler compounds XNiAs (X = Sc, Y): structural, electronic, optical, vibrational, mechanical, thermodynamic, and thermoelectric insights2DFT Investigation of Electronic, Elastic, and Transport Properties, and Evaluation of Lattice Thermal Conductivity of the Half Heusler Alloy RuAsNb0First-principles calculations to investigate structural, electronic, elastic, optical, thermodynamic, and thermoelectric properties of CoTaSi half-Heusler compound0Cross-Property Transfer Learning and Generative Crystal Design for Accelerated Discovery of Low-Thermal-Conductivity Materials0

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  1. A high throughput search for efficient thermoelectric half-Heusler compounds

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  2. High-throughput computational screening of 2D materials for thermoelectrics

    Journal of Materials Chemistry A · 2020-01-01

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  3. 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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  4. Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors

    Physical review. B./Physical review. B · 2020-02-04

    Zhenzhen Feng, Yuhao Fu, Yongsheng Zhang, David Joseph Singh

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  5. Vibrational Entropy Stabilizes Distorted Half-Heusler Structures

    Chemistry of Materials · 2020-05-08

    Shuping Guo, Shashwat Anand, Yongsheng Zhang, Gerald Jeffrey Snyder

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  6. Prediction of ternary alkaline-earth metal Sn(II) and Pb(II) chalcogenide semiconductors

    Physical Review Materials · 2020-05-26

    Yuwei Li, Li Wang, Yuancun Qiao, Yanbiao Gan, David Joseph Singh

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  7. Electronic structure and thermoelectric properties of HfRhZ(Z = As, Sb and Bi) half-Heusler compounds

    Applied Physics A · 2020-06-27

    Muyiwa Kehinde Bamgbose

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  8. Thermoelectric Transport Parameters of p‐Type RuVAs and RuNbAs Heusler Alloys

    physica status solidi (b) · 2020-07-22

    Fatiha Cherifi, Zohra Mostefa, AbdelAziz Boukra, Zahira Faïza Meghoufel, Miloud Bouattou, F. Kadi Allah, F. Terki

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  9. High-throughput screening of quaternary compounds and new insight for excellent thermoelectric performance

    arXiv (Cornell University) · 2020-08-02

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  10. Optimization of Criteria for an Efficient Screening of New Thermoelectric Compounds: The TiNiSi Structure-Type as a Case-Study

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    Céline Barreteau, Jean‐Claude Crivello, Jean-Marc Joubert, E. Alleno

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  11. Copper(I)-Based Flexible Organic–Inorganic Coordination Polymer and Analogues: High-Power Factor Thermoelectrics

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  12. Discovery of high performance thermoelectric chalcogenides through first-principles high-throughput screening

    Journal of Materials Chemistry C · 2021-01-01

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  13. Thermoelectric and mechanical properties of XHfSn (X=Ni, Pd and Pt) semiconducting Half-heusler alloys: A first-principles study

    Computational Condensed Matter · 2021-01-28

    Jonah Nagura, Timothy M. Ashani, Paul O. Adebambo, Funmilayo Ayedun, G.A. Adebayo

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  14. Binary and Ternary Colloidal Cu‐Sn‐Te Nanocrystals for Thermoelectric Thin Films

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    Deqiang Yin, Chaochao Dun, Huisheng Zhang, Zheng Fu, Xiang Gao, Xianliang Wang, David Joseph Singh, David Carroll, Yang Liu, Mark T. Swihart

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  15. First-principles study of electronic structure and thermoelectric properties of p-type XIrSb(X = Ti, Zr and Hf) half-Heusler compounds

    Materials Science in Semiconductor Processing · 2021-03-07

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  16. Assessing the structural, electronic, elastic and thermoelectric properties of PtTiSn and PdLaBi transition metal alloys from the first-principles prospective

    Materials Science in Semiconductor Processing · 2021-03-09

    Paul O. Adebambo, Ridwan O. Agbaoye, Muyiwa Kehinde Bamgbose, Funmilayo Ayedun, G.T. Solola, G.A. Adebayo

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  17. Ferromagnetism in a Semiconductor with Mobile Carriers via Low-Level Nonmagnetic Doping

    Physical Review Applied · 2021-04-22

    Bing-Hua Lei, David J. Singh

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  18. A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn

    The Journal of Physical Chemistry C · 2021-04-30

    Xianfeng Ye, Zhenzhen Feng, Yazhu Xu, Miaomiao Jian, Yuli Yan, Yongsheng Zhang, Gaofeng Zhao

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  19. Zintl chemistry leading to ultralow thermal conductivity, semiconducting behavior, and high thermoelectric performance of hexagonal KBaBi

    Physical review. B./Physical review. B · 2021-06-01

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  20. Thermoelectrics by Computational Design: Progress and Opportunities

    Annual Review of Materials Research · 2021-06-17

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  21. Low thermal conductivity and semimetallic behavior in some TiNiSi structure-type compounds

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  22. The effective mass, fitness function and enhanced thermoelectric properties in CuSbS2 for p-type thermoelectric material applications: Density functional theory approach

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  23. Inspecting the electronic structure and thermoelectric power factor of novel p-type half-Heuslers

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  24. Novel two-dimensional beta-XTe (X = Ge, Sn, Pb) as promising room-temperature thermoelectrics

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  25. High-Throughput Screening of Quaternary Compounds and New Insights for Excellent Thermoelectric Performance

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  26. Thermoelectric Properties and High Degree of Plastic Deformation in Zrrhbi Heusler Alloys

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

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  29. LiAlTt (Tt = Si, Ge): Experimental and Theoretical Reinvestigation on the Thermoelectric Properties of 8-Valence-Electron Half-Heusler Compounds

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  30. Probing Optoelectronic and Thermoelectric Properties of Lead-Free Perovskite SnTiO3: HSE06 and Boltzmann Transport Calculations

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  31. First-principles investigation of the structural, mechanical, electronic and thermoelectric properties of ZnFeNbAl Heusler compound

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  32. Investigation of the electronic structure, mechanical, and thermoelectric properties of novel semiconductor compounds: XYTe (X = Ti/Sc; Y = Fe/Co)

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  33. The peculiar potential of transition metal dichalcogenides for thermoelectric applications: A perspective on future computational research

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  35. First-principles investigations of structural, electronic, vibrational, and thermoelectric properties of half-Heusler VYGe(Y=Rh, Co, Ir)compounds

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  36. Computational and Data‐Driven Development of Thermoelectric Materials

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  37. Suppressed Lattice Thermal Conductivity in Haeckelite Compounds for High-Performance Thermoelectric Applications

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  38. Impact of Ir doping on the thermoelectric transport properties of half-Heusler alloys

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  40. Structural, electronic, mechanical, optical and magnetic properties of RhNbZ (Z = Li, Si, As) Half-Heusler compounds: a first-principles study

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  44. DFT study of structural, mechanical, electronic, and thermoelectric properties of YNbNi2X2 (X=Si or Ge) double half-Heusler alloy

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  48. DFT Investigation of Electronic, Elastic, and Transport Properties, and Evaluation of Lattice Thermal Conductivity of the Half Heusler Alloy RuAsNb

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  49. First-principles calculations to investigate structural, electronic, elastic, optical, thermodynamic, and thermoelectric properties of CoTaSi half-Heusler compound

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