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RESEARCH PAPER · Materials · 2018

Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles

Teng Fang, Xinbing Zhao, Tiejun Zhu

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Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First PrinciplesOriginalRecent Advances in Thermoelectric Performance of Half-Heusler Compounds95Enhanced thermoelectric performance in the n-type NbFeSb half-Heusler compound with heavy element Ir doping73Thermal and Electronic Transport Properties of the Half-Heusler Phase ScNiSb51Approaching the minimum lattice thermal conductivity of p-type SnTe thermoelectric materials by Sb and Mg alloying73First principles investigation on elastic, optoelectronic and thermoelectric properties of KYX (X = Ge, Sn and Pb) half-heusler compounds26Half Heusler compounds: promising materials for mid-to-high temperature thermoelectric conversion89Band Engineering and Thermoelectric Performance Optimization of p-Type GeTe-Based Alloys through Ti/Sb Co-Doping25Electronic structure and thermoelectric properties of HfRhZ(Z = As, Sb and Bi) half-Heusler compounds16Review of experimental approaches for improving zT of thermoelectric materials186Understanding the origin of semiconducting ferromagnetic character along with the high figure of merit in Cs2NaMCl6 (M = Cr, Fe) double perovskites19Predicting the band structure, transport properties, electronic fitness function and effective mass of PdTiSn indirect band-gap half-Heusler semiconductor13Probing local distortion around structural defects in half-Heusler thermoelectric NiZrSn alloy22Exploring the electronic fitness function, effective mass, elastic and transport properties of RhTiP Half-Heusler alloy14Investigation of the half-metallicity, magnetism and spin transport properties of double half-Heusler alloys Mn 2 CoCrZ 2 (Z = P, As)34Theoretical study of specific heat capacity of thermoelectric half-Heusler XNiSb (X = Sc, Tm) compounds3First-principles study of electronic structure and thermoelectric properties of p-type XIrSb(X = Ti, Zr and Hf) half-Heusler compounds25Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study13Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X = C, Si, Ge, and Sn) compounds24First-principles calculation of magnetic, structural, dynamic, electronic, elastic, thermodynamic and thermoelectric properties of Co2ZrZ (Z = Al, Si) Heusler alloys44Density Functional Theory Investigation of Physical Properties of KCrZ (Z = S, Se, Te) Half‐Heusler Alloys24Local Crystal Structure Analysis of Half-Heusler-Type Thermoelectric Materials by X-ray Absorption Fine Structure Method0Ce Filling Limit and Its Influence on Thermoelectric Performance of Fe3CoSb12-Based Skutterudite Grown by a Temperature Gradient Zone Melting Method8First-principle predictions of the electric and thermal transport performance on high-temperature thermoelectric semiconductor MnTe26Electronic Structures and Thermoelectric Properties of Heavily Doped N-Type Zrcobi from First Principles Calculations5Application of Materials Genome Methods in Thermoelectrics15Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory0Opto-electronic, thermodynamic and charge carriers transport properties of Ta2FeNiSn2 and Nb2FeNiSn2 double half-Heusler alloys33Synergistic effects of Eu and Nb dual substitution on improving the thermoelectric performance of the natural perovskite CaTiO321Exchange-correlation and spin-orbit coupling effects in 18-electrons transparent conductors half-Heusler: Ab-initio study14Theoretical investigations on electronic and optical properties of half heusler alloy,FeNbSb for opto-electronic applications8DFT based Investigation of Structural, Thermodynamic, Mechanical and Electronic Properties of RuVZ (Z: As, Bi, Sb) Half-Heusler Semiconductors8Magnetically Enhanced Thermoelectric Performance of Ti0.75NiSb+x mol % Fe (x = 0–5) Nanocomposites11Augmented thermoelectric performance of LiCaX (X = As, Sb) Half Heusler compounds via carrier concentration optimization21Thermoelectric transport properties of single-crystalline ZrCoBi half-Heusler2Thermodynamic Phase Diagram and Phonon stability, Electronic and Optical Properties of FeVSb: A DFT study2First-principles calculations to investigate optical and electrical properties of the half-Heusler materials TiXSn (X = Ni, Pt)9Recent trends of ternary, quaternary half-Heusler thermoelectric materials and contact resistance effect on their power output efficiency11Ab initio predictions of thermoelectric, mechanical, and phonon characteristics of FeTiSe half-Heusler compound9Structure and thermoelectric properties of half-Heusler-like TiFeCu Sb alloys12Advancement in half-Heusler thermoelectric materials and strategies to enhance the thermoelectric performance65Effects of magnetic Fe doping on the thermoelectric properties of TiNiSn nanomaterials prepared via melt spinning method12Two-dimensional Janus antimony chalcohalides for efficient energy conversion applications63Influence of Strain on Thermoelectric Properties of NaYX (X=C,Ge) Half-Heusler Compounds5A new candidate for optoelectronic device applications: CoTiX (X: P, As, Sb) half-heusler compounds24Unravelling the structural, electronic, mechanical and thermoelectric properties of half-Heusler alloys NaYX (X = C, Si, Ge, Sn)5The promising potential of half Heusler EuFeSb alloy for high-performance thermoelectric with improved half-metallicity and optical properties: a DFT study9Enhanced thermoelectric performance of entropy-stabilized cubic MnTe-based thermoelectric materials4Heusler Alloys: Structural, Electronic, Magnetic, Mechanical, and Thermoelectric Features - A Review9Prodigious half Heusler alloys VIrX (X = As and Sb) for waste heat recovery systems and spintronics applications – unravelled by DFT10First-principles study of KVTe half-Heusler alloy for spintronic and thermoelectric applications9Superior electron transport in the single-crystalline TiCoSb-based half-Heuslers46Theoretical prediction of electronic and thermal transport properties of the double half-Heusler compounds X 2 FeNiSn 2 ( X = Ta , Nb , V )6Effects of nanoparticle aggregation on the thermal conductivity of nanofluids: A comprehensive review based on multiscale methods23Scrutinizing the inherent half-metallicity, electronic structure, mechanical stability, optical and thermoelectric response of d-electron based Sc2VX (X = Si, Ge) Heusler alloys2Ab initio study of the vanadium-based half Heusler alloys VRh Z ( Z = Ge , Si , Sn ) as potential thermoelectric materials2Physical properties of CsNbC for optoelectronic applications: A DFT insights0Impact of spin–orbit coupling on structural, mechanical, electronic, thermoelectric and thermodynamic properties of VIr-based half-Heusler compounds: Ab initio study4Electronic, mechanical, dynamical, thermodynamic and thermoelectric study of ScNiSb Heusler-like alloy: planewave density functional theory approach0Unveiling the Thermoelectric Properties of Some Bismuth Based Half Heuslers: A First‐Principles Perspective2Synergistic optimization of the thermoelectric properties of the 2D MgI 2 /Bi 2 S 3 heterostructure via biaxial strain1Ab initio investigation of structural, electronic, mechanical, thermoelectric, and optical properties of laLiX (X = Si, ge) half-Heusler compounds0Efficient Descriptors for the Power Factor of Thermoelectric Materials0Structural, dynamical, and thermoelectric properties of the novel half-Heusler compound MgYGa from first-principles calculations0Sustainable thermoelectric energy harvesting: progress and prospects of Half-Heusler and Zintl materials0Near half-metallicity and enhanced spin thermoelectric performance in CoVSe half-Heusler alloy: A first-principles study0Insights into neutral vacancies and antisite defects and their defect engineering in TiIrSb half-Heusler alloy: first-principles electronic and optical effects0

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  1. Recent Advances in Thermoelectric Performance of Half-Heusler Compounds

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  2. Enhanced thermoelectric performance in the n-type NbFeSb half-Heusler compound with heavy element Ir doping

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  3. Thermal and Electronic Transport Properties of the Half-Heusler Phase ScNiSb

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  4. Approaching the minimum lattice thermal conductivity of p-type SnTe thermoelectric materials by Sb and Mg alloying

    中国科学通报：英文版 · 2019-06-06

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  5. First principles investigation on elastic, optoelectronic and thermoelectric properties of KYX (X = Ge, Sn and Pb) half-heusler compounds

    Journal of Molecular Graphics and Modelling · 2019-08-09

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  6. Half Heusler compounds: promising materials for mid-to-high temperature thermoelectric conversion

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  7. Band Engineering and Thermoelectric Performance Optimization of p-Type GeTe-Based Alloys through Ti/Sb Co-Doping

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

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  9. Review of experimental approaches for improving zT of thermoelectric materials

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  10. Understanding the origin of semiconducting ferromagnetic character along with the high figure of merit in Cs2NaMCl6 (M = Cr, Fe) double perovskites

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  11. Predicting the band structure, transport properties, electronic fitness function and effective mass of PdTiSn indirect band-gap half-Heusler semiconductor

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  12. Probing local distortion around structural defects in half-Heusler thermoelectric NiZrSn alloy

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  13. Exploring the electronic fitness function, effective mass, elastic and transport properties of RhTiP Half-Heusler alloy

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  14. Investigation of the half-metallicity, magnetism and spin transport properties of double half-Heusler alloys Mn 2 CoCrZ 2 (Z = P, As)

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  15. Theoretical study of specific heat capacity of thermoelectric half-Heusler XNiSb (X = Sc, Tm) compounds

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

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  17. Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study

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  18. Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X = C, Si, Ge, and Sn) compounds

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  19. First-principles calculation of magnetic, structural, dynamic, electronic, elastic, thermodynamic and thermoelectric properties of Co2ZrZ (Z = Al, Si) Heusler alloys

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  20. Density Functional Theory Investigation of Physical Properties of KCrZ (Z = S, Se, Te) Half‐Heusler Alloys

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  21. Local Crystal Structure Analysis of Half-Heusler-Type Thermoelectric Materials by X-ray Absorption Fine Structure Method

    Materia Japan · 2021-08-31

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  22. Ce Filling Limit and Its Influence on Thermoelectric Performance of Fe3CoSb12-Based Skutterudite Grown by a Temperature Gradient Zone Melting Method

    Materials · 2021-11-11

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  23. First-principle predictions of the electric and thermal transport performance on high-temperature thermoelectric semiconductor MnTe2

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  24. Electronic Structures and Thermoelectric Properties of Heavily Doped N-Type Zrcobi from First Principles Calculations

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  25. Application of Materials Genome Methods in Thermoelectrics

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  26. Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory

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  27. Opto-electronic, thermodynamic and charge carriers transport properties of Ta2FeNiSn2 and Nb2FeNiSn2 double half-Heusler alloys

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  32. Magnetically Enhanced Thermoelectric Performance of Ti0.75NiSb+x mol % Fe (x = 0–5) Nanocomposites

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  34. Thermoelectric transport properties of single-crystalline ZrCoBi half-Heusler

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  35. Thermodynamic Phase Diagram and Phonon stability, Electronic and Optical Properties of FeVSb: A DFT study

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  36. First-principles calculations to investigate optical and electrical properties of the half-Heusler materials TiXSn (X = Ni, Pt)

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  37. Recent trends of ternary, quaternary half-Heusler thermoelectric materials and contact resistance effect on their power output efficiency

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  38. Ab initio predictions of thermoelectric, mechanical, and phonon characteristics of FeTiSe half-Heusler compound

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  46. The promising potential of half Heusler EuFeSb alloy for high-performance thermoelectric with improved half-metallicity and optical properties: a DFT study

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  49. Prodigious half Heusler alloys VIrX (X = As and Sb) for waste heat recovery systems and spintronics applications – unravelled by DFT

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  50. First-principles study of KVTe half-Heusler alloy for spintronic and thermoelectric applications

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