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RESEARCH PAPER · Physics Letters A · 2017

Giant thermoelectric performance of novel TaIrSn Half Heusler compound

Kulwinder Kaur, Ranjan Kumar

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Giant thermoelectric performance of novel TaIrSn Half Heusler compoundOriginalEffect of transition metal (TM: Cr and Mn) doping on charge transport properties of ScNiBi: a density functional theory approach2Investigation of high figure of merit in semiconductor XHfGe (X = Ni and Pd) half-Heusler alloys: Ab-initio study23Band structure, thermoelectric properties, effective mass and electronic fitness function of two newly discovered 18 valence electrons stable half-Heusler TaX(X=Co,Ir)Sn semiconductors: A density functional theory approach11Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach84DFT investigations on the electronic structure, magnetism, thermodynamic and elastic properties of newly predicted cobalt based antiperovskites: Co3XN (X = Pd, Pt & Rh)12Thermoelectric properties, phonon, and mechanical stability of new half-metallic quaternary Heusler alloys: FeRhCrZ (Z = Si and Ge)143Structural, electronic and thermoelectric properties of topological semimetal lanthanum monopnicitide LaBi7Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor99Thermoelectric and Half-Metallic Behavior of the Novel Heusler Alloy RbCrC: Ab initio DFT Study20First principle calculation of mechanical stability, opto-electronic and thermo-electric properties of TaIrGeSn (0 ≤ x ≤ 1) Half-Heusler alloy12Thermoelectric and Piezoelectric Properties in Half-Heusler Compounds TaXSn (X = Co, Rh and Ir) Based on Ab Initio Calculations29Intrinsic magnetism and thermoelectric applicability of novel halide perovskites Cs2GeMnX6 (X = Cl, Br): Route towards spintronics and energy harvesting technologies26Exploring thermoelectric properties and stability of half-Heusler PtXSn (X = Zr, Hf) semiconductors: A first principle investigation54Absence of phonon gap driven ultralow lattice thermal conductivity in half-Heusler LuNiBi22Thermoelectric properties of Weyl semi-metal ZrTe2Traditional thermoelectric materials and challenges3Understanding the stability concerns and electronic structure of CsYbX3 (X=Cl,Br) halidoperovskites for optoelectronic applications38Effect of spin-orbital coupling on the electronic, mechanical, thermoelectric, and vibrational properties of XPtBi (X = Sc and Y): A first-principles study32Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds37First-Principles Calculations of Structural, Electronic, Optical, and Thermoelectric Properties of LuNiBi and LuNiSb Half-Heusler21Optical and Thermodynamic Properties of Half-Heusler Compound TaIrSn: Using Modified Becke-Johnson (mBJ)9Enhanced figure of merit of TaIrGe Half-Heusler alloy for thermoelectric applications under the effect of isotropic strain18Ab-initio investigation of structural, mechanical, thermodynamic, electronic, magnetic and thermoelectric properties of half-metallic d0 half-Heusler alloys LiXSi (X=Ca, Sr)9Inspecting the electronic structure and thermoelectric power factor of novel p-type half-Heuslers87Electronic, mechanical, vibrational and optical properties of TaIrX (X = Ge and sn): a DFT approach6Recent advances in designing thermoelectric materials169Thermoelectric investigation of transition metal oxide NiO 2 : A first principles study40SiH monolayer : A promising two‐dimensional thermoelectric material33Pursuit of stability, electronic and thermoelectric properties of novel PdVGa half heusler compound21Investigation of the Structural, Elastic, Electronic, and Optical Properties of Half-Heusler CaMgZ (Z = C, Si, Ge, Sn, Pb) Compounds150Effect of Strain on the Electronic Structure and Phonon Stability of SrBaSn Half Heusler Alloy9Electronic Structure-, Phonon Spectrum-, and Effective Mass- Related Thermoelectric Properties of PdXSn (X = Zr, Hf) Half Heuslers36Ab-initio optimization of CoHfSi Half-Heusler alloy7Intrinsic and strain dependent ultralow thermal conductivity in novel AuX (X = Cu, Ag) monolayers for outstanding thermoelectric applications14Prediction of electronic structural properties of semi-Heusler CoHfZ (Z: Sb, Sn)3First-principles calculations to investigate structural, electronic, phonon, magnetic and thermal properties of stable halide perovskite semiconductors Cs2GeMnI6 and Cs2GeNiI622First principles study of stability and thermoelectric response of GeH monolayer4XO2 (X = Pd, Pt) Monolayers: A Promising Thermoelectric Materials7Thermoelectric performance of PdTiSn half Heusler compound facilitated by structural and dynamical stability: A first principle study7Electronic structure, elastic and transport properties of new Palladium-based Half-Heusler materials for thermoelectric applications15DFT modeling techniques to understand the potential applicability of novel double perovskite semiconductor Ba2LuNbO6 for sustainable thermoelectrics and optoelectronic perspectives12High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications6Ferrimagnetic half Heusler alloys for waste heat recovery application - First principle study using different exchange–correlation functionals8Holistic Exploration of Structural, Electronic, Magnetic, Transport, Mechanical, and Thermodynamic Characteristics, Including Curie Temperature Analysis8Probing the thermoelectric and optical performance of half-Heusler PtZrX (X = Si, Ge) semiconductors: a first principles investigation36Study of strain on structural stability and electronic properties of PdTiSn half Heusler compound0Thermoelectric properties of half-Heusler alloys50Strain dependent electronic structure, phonon and thermoelectric properties of CuLiX (X=S,Te) half Heusler compounds12Comprehensive computational prediction of elasto-mechanical and thermoelectric properties of Co 2 PdAl and Co 2 AgAl full Heusler compounds8A computational analysis of thermoelectric behaviour of $d^{0}$ half-Heusler alloys GeKCa and GeKSr6Harnessing BN co-doping for superior thermal transport in phagraphene monolayer5Exploring novel filled skutterudites: A comprehensive DFT Modeling study on electronic, magnetic, curie temperature, elastic, thermal, and thermoelectric properties6Exploring the electronic, magnetic and thermoelectric properties of TbPtBi half-Heusler: DFT study3Effect of Pressure on Thermoelectric Performance of Half Heusler Compounds3Electronic Structure Properties of Half-Heusler CoNiSi0Effect of strain on the stability, electronic structure and thermoelectric characteristics of (PdXSn, X = Zr, Hf) half-Heusler compounds: a first-principles study5Ca3SbN and Ca3BiN: two promising anti-perovskite thermoelectric materials9First-principles calculations to investigate electronic, optical and thermo-elastic features of monoclinic AgCuO2 alloy4Investigation of Structural, Electronic and Optical properties of Quaternary Heusler LiTiRhSn Compound0First-principles prediction of semiconducting half-Heusler KXP compounds (X: Ca, Sr, Ba) for optoelectronic and photocatalytic applications3Ab initio investigation of structural, electronic, mechanical, thermoelectric, and optical properties of laLiX (X = Si, ge) half-Heusler compounds0Tunable Electronic and Optical Properties of LiN 1 − x P x Mg Half‐Heusler Phases for Advanced Optoelectronic Applications0Insights 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. Effect of transition metal (TM: Cr and Mn) doping on charge transport properties of ScNiBi: a density functional theory approach

    Materials Research Express · 2019-01-24

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  2. Investigation of high figure of merit in semiconductor XHfGe (X = Ni and Pd) half-Heusler alloys: Ab-initio study

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  3. Band structure, thermoelectric properties, effective mass and electronic fitness function of two newly discovered 18 valence electrons stable half-Heusler TaX(X=Co,Ir)Sn semiconductors: A density functional theory approach

    Solid State Sciences · 2019-12-23

    Paul O. Adebambo, Ridwan O. Agbaoye, Abolore Adebayo Musari, Bamidele Ibrahim Adetunji, G.A. Adebayo

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  4. Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach

    Journal of Magnetism and Magnetic Materials · 2020-03-12

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  5. DFT investigations on the electronic structure, magnetism, thermodynamic and elastic properties of newly predicted cobalt based antiperovskites: Co3XN (X = Pd, Pt & Rh)

    Results in Physics · 2020-04-17

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  6. Thermoelectric properties, phonon, and mechanical stability of new half-metallic quaternary Heusler alloys: FeRhCrZ (Z = Si and Ge)

    Journal of Applied Physics · 2020-04-22

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  7. Structural, electronic and thermoelectric properties of topological semimetal lanthanum monopnicitide LaBi

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  8. Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor

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  9. Thermoelectric and Half-Metallic Behavior of the Novel Heusler Alloy RbCrC: Ab initio DFT Study

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    M. Hammou, Fatima Bendahma, Mohamed Mana, Sabria Terkhi, N. Benderdouche, Zoubir Aziz, Bachir Bouhafs

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  10. First principle calculation of mechanical stability, opto-electronic and thermo-electric properties of TaIrGeSn (0 ≤ x ≤ 1) Half-Heusler alloy

    Computational Condensed Matter · 2020-10-20

    Aamir Hussain, Muhammad Kashif, M. Belabbas, Misbah Noreen, Faseeh ur Rehman janjua, Omar Arbouche

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  11. Thermoelectric and Piezoelectric Properties in Half-Heusler Compounds TaXSn (X = Co, Rh and Ir) Based on Ab Initio Calculations

    International Journal of Thermophysics · 2020-10-27

    Z. A. A. R. Almaghbash, Omar Arbouche, Ameur Dahani, Abdelhamid Cherifi, M. Belabbas, Abdeldjelil Amara Zenati, Hanifi Mebarki, A. Hussain

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  12. Intrinsic magnetism and thermoelectric applicability of novel halide perovskites Cs2GeMnX6 (X = Cl, Br): Route towards spintronics and energy harvesting technologies

    Materials Science and Engineering B · 2020-12-16

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  13. Exploring thermoelectric properties and stability of half-Heusler PtXSn (X = Zr, Hf) semiconductors: A first principle investigation

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  14. Absence of phonon gap driven ultralow lattice thermal conductivity in half-Heusler LuNiBi

    Journal of Materials Chemistry C · 2021-01-01

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  15. Thermoelectric properties of Weyl semi-metal ZrTe

    AIP conference proceedings · 2021-01-01

    Yuhit Gupta, M. M. Sinha, Swati Verma

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  16. Traditional thermoelectric materials and challenges

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  17. Understanding the stability concerns and electronic structure of CsYbX3 (X=Cl,Br) halidoperovskites for optoelectronic applications

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  18. Effect of spin-orbital coupling on the electronic, mechanical, thermoelectric, and vibrational properties of XPtBi (X = Sc and Y): A first-principles study

    Journal of Physics and Chemistry of Solids · 2021-02-27

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  19. Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

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  20. First-Principles Calculations of Structural, Electronic, Optical, and Thermoelectric Properties of LuNiBi and LuNiSb Half-Heusler

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  21. Optical and Thermodynamic Properties of Half-Heusler Compound TaIrSn: Using Modified Becke-Johnson (mBJ)

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  22. Enhanced figure of merit of TaIrGe Half-Heusler alloy for thermoelectric applications under the effect of isotropic strain

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  23. Ab-initio investigation of structural, mechanical, thermodynamic, electronic, magnetic and thermoelectric properties of half-metallic d0 half-Heusler alloys LiXSi (X=Ca, Sr)

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

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  25. Electronic, mechanical, vibrational and optical properties of TaIrX (X = Ge and sn): a DFT approach

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  26. Recent advances in designing thermoelectric materials

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  27. Thermoelectric investigation of transition metal oxide NiO 2 : A first principles study

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  28. SiH monolayer : A promising two‐dimensional thermoelectric material

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  29. Pursuit of stability, electronic and thermoelectric properties of novel PdVGa half heusler compound

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  30. Investigation of the Structural, Elastic, Electronic, and Optical Properties of Half-Heusler CaMgZ (Z = C, Si, Ge, Sn, Pb) Compounds

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  31. Effect of Strain on the Electronic Structure and Phonon Stability of SrBaSn Half Heusler Alloy

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  32. Electronic Structure-, Phonon Spectrum-, and Effective Mass- Related Thermoelectric Properties of PdXSn (X = Zr, Hf) Half Heuslers

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  33. Ab-initio optimization of CoHfSi Half-Heusler alloy

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  34. Intrinsic and strain dependent ultralow thermal conductivity in novel AuX (X = Cu, Ag) monolayers for outstanding thermoelectric applications

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  35. Prediction of electronic structural properties of semi-Heusler CoHfZ (Z: Sb, Sn)

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  36. First-principles calculations to investigate structural, electronic, phonon, magnetic and thermal properties of stable halide perovskite semiconductors Cs2GeMnI6 and Cs2GeNiI6

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  37. First principles study of stability and thermoelectric response of GeH monolayer

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  38. XO2 (X = Pd, Pt) Monolayers: A Promising Thermoelectric Materials

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  39. Thermoelectric performance of PdTiSn half Heusler compound facilitated by structural and dynamical stability: A first principle study

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  41. DFT modeling techniques to understand the potential applicability of novel double perovskite semiconductor Ba2LuNbO6 for sustainable thermoelectrics and optoelectronic perspectives

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  42. High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications

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  43. Ferrimagnetic half Heusler alloys for waste heat recovery application - First principle study using different exchange–correlation functionals

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  45. Probing the thermoelectric and optical performance of half-Heusler PtZrX (X = Si, Ge) semiconductors: a first principles investigation

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  46. Study of strain on structural stability and electronic properties of PdTiSn half Heusler compound

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  49. Comprehensive computational prediction of elasto-mechanical and thermoelectric properties of Co 2 PdAl and Co 2 AgAl full Heusler compounds

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  50. A computational analysis of thermoelectric behaviour of $$d^{0}$$ half-Heusler alloys GeKCa and GeKSr

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