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RESEARCH PAPER · Journal of Materials Chemistry A · 2017

Bismuth based half-Heusler alloys with giant thermoelectric figures of merit

Vikram Vikram, Jiban Kangsabanik, Enamullah Enamullah, Aftab Alam

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Bismuth based half-Heusler alloys with giant thermoelectric figures of meritOriginalThermoelectric properties of DO 3 V 3 Al using first principles calculations8The investigation of electronic, mechanical and lattice dynamical properties of PdCoX (X = Si and Ge) half-Heusler metallics in α, β and γ structural phases: an ab initio study18The investigation of electronic, magnetic, mechanical, and lattice dynamical properties of PdMX(M = Cr, Fe andX = Si and Ge) ferromagnetic half-Heusler metallics: anab initiostudy21High temperature thermoelectric performance of p-type TaRhSn half Heusler compound: A computational assessment33Ti based half Heusler compounds: A new on the screen with robustic thermoelectric performance44Giant thermoelectric performance of novel TaIrSn Half Heusler compound63Thermoelectric response of quaternary Heusler compound CrVNbZn71A case study of Fe 2 TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity33Synthesis and Thermoelectric Properties of Ni-Doped ZrCoSb Half-Heusler Compounds34Robust mechanical stability, electronic structure, magnetism and thermoelectric properties of CoFeMnSb quaternary Heusler alloy: A first principle study23Synthesis and Thermoelectric Properties of Pd-Doped ZrCoBi Half-Heusler Compounds32First-principles investigation of structural, mechanical, electronic, and thermoelectric properties of Half-Heusler compounds RuVX (X=As, P, and Sb)55First-principles study of elastic, electronic, thermodynamic, and thermoelectric transport properties of TaCoSn102Theoretical investigation on thermoelectric properties of spin gapless semiconductor $\hbox {Cr}_{2}\hbox {ZnSi}$ Cr 2 ZnSi9Ab Initio Investigations of the Structural, Electronic, Magnetic, and Thermoelectric Properties of CoFeCuZ (Z = Al, As, Ga, In, Pb, Sb, Si, Sn) Quaternary Heusler Alloys40State-of-the-Art Reviews and Analyses of Emerging Research Findings and Achievements of Thermoelectric Materials over the Past Years55The n- and p-type thermoelectric response of a semiconducting Co-based quaternary Heusler alloy: a density functional approach25Structural, optoelectronic and thermoelectric properties of antiperovskite compounds Ae3PbS (Ae = Ca, Sr and Ba): A first principles study32Response Surface Methodology as a Powerful Tool for the Synthesis of Polypyrrole-Doped Organic Sulfonic Acid and the Optimization of its Thermoelectric Properties17Physical, electronic and thermoelectric properties of [001] surfaces of TiCoSb half-Heusler compound5The Surface Effect on the Thermoelectric Property of the [001] and [111] NaMgP Films: A DFT Study0Thermoelectric performance of monolayer Bi2Te2Se of ultra low lattice thermal conductivity19Thermoelectric properties, optimal doping levels and high figure of merit in Cobalt-based Half/Full Heusler alloys by First-Principles calculations10First principles study on the structural, electronic, mechanical and lattice dynamical properties of XRhSb (X = Ti and Zr) paramagnet half-Heusler antimonides26Investigations on Gilbert damping, Curie temperatures and thermoelectric properties in CoFeCrZ quaternary Heusler alloys22Topological analysis of electron density in half-Heusler ZrXBi (X = Co, Rh) compounds: A density functional theory study accompanied by Bader’s quantum theory of atoms in molecules14Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach84Phonon phase stability, structural, mechanical, electronic, and thermoelectric properties of two new semiconducting quaternary Heusler alloys CoCuZrZ (Z = Ge and Sn)27Transport properties of RuV-based half-Heusler semiconductors for thermoelectric applications: a computational study10Electronic structure and thermoelectric properties of HfRhZ(Z = As, Sb and Bi) half-Heusler compounds16Effect of Bi-substitution on Structural Stability and Improved Thermoelectric Performance of p-type Half-Heusler TaSbRu: A First-principles Study9An extensive investigation of structural, electronic, thermoelectric and optical properties of bi-based half-Huesler alloys by first principles calculations30Thermoelectric Performance of the Half-Heusler Phases R Ni Sb ( R = Sc , Dy , Er , Tm , Lu ): High Mobility Ratio between Majority and Minority Charge Carriers46Ab initio prediction of thermoelectric performance of monolayer BiSbTe312A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional25Theoretical investigation of ternary semiconductors half-Heusler RhTaZ (Z = Si, Ge and Sn) for thermoelectric applications10Transport properties of Heusler compounds and alloys56DFT investigation on the electronic, optical and thermoelectric properties of novel half-Heusler compounds ScAuX (X = Si, Ge, Sn, Pb) for energy harvesting technologies34Effect of Ga excess concentration on the structural, electronic, magnetic, elastic and thermoelectric properties of Fe2−xNiGa1+x Heusler alloys: results of FP-LAPW calculations2Core–shell nanostructures for better thermoelectrics30First principles study on electronic properties and mechanical stability of HfRhZ (Z = As and Sb) half Heusler alloys12Ab-initio study of mechanical and thermoelectric properties of topological semimetal: LaAuPb10Thermoelectric Properties and High Degree of Plastic Deformation in Zrrhbi Heusler Alloys0Prediction of thermoelectric performance for monolayer HfNI1Investigation of mechanical, lattice dynamical, electronic and thermoelectric properties of half Heusler chalcogenides: A DFT study8Structural, Electronic, Elastic, Mechanical, Optical and Thermoelectric Properties of the Chalcogenide Double Perovskites A 2 GaNbS 6 (A = Ca, Sr and Ba): Insights From Density Functional Theory Calculations25Bismuth, a Previously Less‐studied Element, Is Bursting into New Hotspots15First principle calculations of the structural, elastic, electronic and transport properties of XRuAs (X = Ta and V)21Electronic Structure-, Phonon Spectrum-, and Effective Mass- Related Thermoelectric Properties of PdXSn (X = Zr, Hf) Half Heuslers36Structural, electronic, mechanical and phonon properties of half-Heusler GaNiSb, InNiSb and InPdSb alloys via first-principles calculations3Prediction of electronic structure and thermoelectric performance of bulk and monolayer BiSbSeTe23Stability and Thermoelectric Properties of FeZrTe Alloy5Study of optical, magnetic, electronic, thermodynamic and mechanical properties of effect of substitution Co on Ti site on half metallicity of XA type ordering of Ti2FeGe compound15Electronic structure, elastic and transport properties of new Palladium-based Half-Heusler materials for thermoelectric applications15High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications6Machine Learning-Based Predictions for Half-Heusler Phases11Synergistic optimization of the thermoelectric performance of BiSbSe 3 using doping and multi-scale defect engineering12DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors19Refractory and thermoelectric properties of stabilized Tricalcium aluminate allotrope: A first-principles calculation approach2Mechanical and thermoelectric response of 18-valence electron half-Heusler tellurides XFeTe (X=Ti, Hf): A theoretical perspective13The promising potential of half Heusler EuFeSb alloy for high-performance thermoelectric with improved half-metallicity and optical properties: a DFT study9Double half-Heusler alloys X 2 Ni 2 InSb ( X = Zr , Hf ) with promising thermoelectric performance: The role of varying structural phases14Effect of Pressure on Thermoelectric Performance of Half Heusler Compounds3Effect of strain on the stability, electronic structure and thermoelectric characteristics of (PdXSn, X = Zr, Hf) half-Heusler compounds: a first-principles study5Ab Initio Investigation of Structural, Electronic, and Thermoelectric Properties of ScPdBi Half-Heusler Alloy0Investigation of electronic properties of novel half-Heusler alloys using density functional theory3Structural, Electronic, and Thermoelectric of Half-Heusler Alloys XHfSb (X = Co and Rh) Using First Principles Calculations0First‐Principles Analysis of the Structural, Mechanical, Electronic, and Thermoelectric Behavior of XOsBi (X=$X=$ Nb, Ta, V) Half‐Heusler Compounds2First-principles study of the structural, electronic, magnetic, mechanical, phonon, and thermoelectric properties of the quaternary Heusler alloys CoVTiZ (Z = Ga, In)2High-Temperature Nickel-Based Half-Heusler Thermoelectrics: A Comprehensive Ab-Initio Exploration for Advanced Energy Conversion0The Impact of Spin–Orbit Coupling on the Structural, Mechanical, Electronic, and Optical Properties of MCoBi (M = Ti, Zr, Hf) Half-Heusler Compounds: A FP-LAPW Study0

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  1. Thermoelectric properties of DO 3 V 3 Al using first principles calculations

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  2. The investigation of electronic, mechanical and lattice dynamical properties of PdCoX (X = Si and Ge) half-Heusler metallics in α, β and γ structural phases: an ab initio study

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  3. The investigation of electronic, magnetic, mechanical, and lattice dynamical properties of PdMX(M = Cr, Fe andX = Si and Ge) ferromagnetic half-Heusler metallics: anab initiostudy

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  4. High temperature thermoelectric performance of p-type TaRhSn half Heusler compound: A computational assessment

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  5. Ti based half Heusler compounds: A new on the screen with robustic thermoelectric performance

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  6. Giant thermoelectric performance of novel TaIrSn Half Heusler compound

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  7. Thermoelectric response of quaternary Heusler compound CrVNbZn

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  8. A case study of Fe 2 TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity

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  9. Synthesis and Thermoelectric Properties of Ni-Doped ZrCoSb Half-Heusler Compounds

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  10. Robust mechanical stability, electronic structure, magnetism and thermoelectric properties of CoFeMnSb quaternary Heusler alloy: A first principle study

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  11. Synthesis and Thermoelectric Properties of Pd-Doped ZrCoBi Half-Heusler Compounds

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  12. First-principles investigation of structural, mechanical, electronic, and thermoelectric properties of Half-Heusler compounds RuVX (X=As, P, and Sb)

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  15. Ab Initio Investigations of the Structural, Electronic, Magnetic, and Thermoelectric Properties of CoFeCuZ (Z = Al, As, Ga, In, Pb, Sb, Si, Sn) Quaternary Heusler Alloys

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  18. Structural, optoelectronic and thermoelectric properties of antiperovskite compounds Ae3PbS (Ae = Ca, Sr and Ba): A first principles study

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  19. Response Surface Methodology as a Powerful Tool for the Synthesis of Polypyrrole-Doped Organic Sulfonic Acid and the Optimization of its Thermoelectric Properties

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  21. The Surface Effect on the Thermoelectric Property of the [001] and [111] NaMgP Films: A DFT Study

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  22. Thermoelectric performance of monolayer Bi2Te2Se of ultra low lattice thermal conductivity

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  23. Thermoelectric properties, optimal doping levels and high figure of merit in Cobalt-based Half/Full Heusler alloys by First-Principles calculations

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