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RESEARCH PAPER · Europhysics Letters (EPL) · 2017

TiPdSn: A half Heusler compound with high thermoelectric performance

Kulwinder Kaur

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TiPdSn: A half Heusler compound with high thermoelectric performanceOriginalHigh temperature thermoelectric performance of p-type TaRhSn half Heusler compound: A computational assessment33Giant thermoelectric performance of novel TaIrSn Half Heusler compound63A potential half-Heusler thermoelectric material ScAuSn: A first principle study2The first principle calculation of structural, electronic, magnetic, elastic, thermal and lattice dynamical properties of fully compensated ferrimagnetic spin-gapless heusler alloy Zr 2 MnGa45First-principles study of elastic, electronic, thermodynamic, and thermoelectric transport properties of TaCoSn102Electronic, magnetic, thermoelectric and lattice dynamical properties of full heusler alloy Mn2RhSi: DFT study52Electronic and thermoelectric transport properties of topological insulator LiAuS4First-principles study of the layered thermoelectric material TiNBr22First-principles study on electronic, mechanical and thermoelectric transport properties of topological insulator NaAuS4Theoretical study of structural, electronic, phonon and thermoelectric properties of KScX (X=Sn and Pb) and KYX (X=Si and Ge) half-Heusler compounds with 8 valence electrons count71Optoelectronic and transport properties of Fe2TiGe with the Tran-Blaha modified Becke-Johnson potential0Two-dimensional boron monochalcogenide monolayer for thermoelectric material94Structural and thermoelectric properties of Zr-doped TiPdSn half-Heusler compound by first-principles calculations23A computational study of phase stability, electronic structure, vibrational and semiconducting properties of ScAu-based half-Heusler alloys4DFT investigations on the electronic structure, magnetism, thermodynamic and elastic properties of newly predicted cobalt based antiperovskites: Co3XN (X = Pd, Pt & Rh)12Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloys32Electronic structure and thermoelectric properties of HfRhZ(Z = As, Sb and Bi) half-Heusler compounds16Ab-initio investigation of optoelectronic and thermoelectric properties in new p-type Rattling Heuslers Sr2PtX (X=Se and Te)4An extensive investigation of structural, electronic, thermoelectric and optical properties of bi-based half-Huesler alloys by first principles calculations30Predicting the band structure, transport properties, electronic fitness function and effective mass of PdTiSn indirect band-gap half-Heusler semiconductor13Exploring 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 LuNiBi22Quaternary Heusler compound LiYNiSn: A search of new thermoelectric material by DFT study18Traditional thermoelectric materials and challenges3First-principles calculations to investigate mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP58Investigations of mechanical and thermoelectric properties of ‘AlNiP’ novel half-Heusler alloy43Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds37A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj Functionals34Theoretical investigation of ternary semiconductors half-Heusler RhTaZ (Z = Si, Ge and Sn) for thermoelectric applications10Electronic structure, thermoelectric, mechanical and phonon properties of full-Heusler alloy (Fe2CrSb): a first-principles study11A DFT investigation of CsMgX3 (X = Cl, Br) halide perovskites: Electronic, thermoelectric and optical properties122DFT investigation on the electronic, optical and thermoelectric properties of novel half-Heusler compounds ScAuX (X = Si, Ge, Sn, Pb) for energy harvesting technologies34Prediction of NbXGe (X = Rh, Ir) half-Heusler semiconducting compounds with promising thermoelectric property using 18-electron rule3Thermoelectric performance of MoSi 2 As 4 monolayer11Computational prediction of high thermoelectric performance in MPtSn (M = Ti, Zr, and Hf) half-Heusler compounds by first-principle study12Dirac dispersions, lattice dynamics and thermoelectric properties of quaternary Heusler alloys LiMgXY(X = Pt, Pd, Au; Y= Sb, Sn)14Energy band gaps and novel thermoelectric properties of two-dimensional functionalized Yttrium carbides (MXenes)33DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTi Z (Z = Ge and Pb) half Heusler compounds15First-principles calculations on the electronic structure and thermoelectric properties of quaternary Heusler compounds: LiScPtSi and LiScPdGe22First principles calculations to investigate Li-based quaternary Heusler compounds LiHfCoX (X = Ge, Sn) for thermoelectric applications30Thermoelectric MgAgSb alloys for sustainable energy application15Structural, elastic, electronic, optical and thermoelectric response of lead-free double perovskite Rb2TlInX6 (X=Cl, I) for energy storage devices: DFT+SOC investigations74Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles Calculations17Insight into the structural, optoelectronic, and thermoelectric properties of Fe 2 HfSi Heusler by DFT investigation21Electronic structure, phonon stability, mechanical and high-temperature thermoelectric properties of Li-based quaternary Heusler alloys17DFT calculations of opto-electronic, mechanical, thermodynamic, and transport properties of XCeO3 (X = Mg, Ca, and Ba) perovskite49LiNbCoX (X = Al, Ga) quaternary Heusler compounds for high-temperature thermoelectric properties: a computational approach31First-principles investigation of the electronic, mechanical, and thermoelectric properties of TiIrP7Electronic structure, elastic and transport properties of new Palladium-based Half-Heusler materials for thermoelectric applications15Optoelectronic and thermoelectronic properties of 3d, 4d, and 5d based semiconductor half-Heuslers (Ni/Pd/Pt)ScSb with narrow bandgap22Electronic, thermodynamical and thermoelectric performances of RbSnI3 halide perovskite for photovoltaic cell and UV absorber applications32High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications6Exploration of optoelectronic, thermodynamic, and thermoelectric properties of RFeO3 (R = Pr, Nd) perovskites14Half Heusler Tipdc Alloys for Mid-Temperature Thermoelectric Applications1Half-Heusler Tixsn (X = Pd, Pt and Ni): Electronic, Vibrational, and Defect Properties from First-Principles Calculations0First-principles study on the lattice dynamics, electronic, mechanical, and thermoelectric properties of half-heusler compounds TiXSn (X = Ni, Pd, Pt)15Elastic anisotropy, mechanical, lattice dynamics, and electronic properties of MPdZ (M = Hf, Zr, Ti; Z = Sn, Ge, Si). DFT study8A computational analysis of thermoelectric behaviour of $d^{0}$ half-Heusler alloys GeKCa and GeKSr6Structural stability and high-temperature thermoelectric performance of LiYPdSn quaternary heusler compound8Band structure and thermoelectric properties of topological insulator LiAuSe by first-principles study1Novel TiPdC Half‐Heusler Alloys with High Thermoelectric Performance for High‐Grade Waste Heat Energy Harvesting7First-principles calculations to investigate structural, mechanical, electronic, transport and thermoelectric properties of XTiPd(X=Si, Ge, Sn, Pb) Half Heusler alloys5An Ab-Initio Study of LiTaRhX (X=Al,Ga) for high-temperature thermoelectric applications with enriched material properties1Ab Initio Study of Novel Quaternary Heusler LiTiRhZ (Z = Si, Ge, Sn) Compounds for Thermoelectric Application1Comparative Study of Optoelectronic and Thermoelectric Performance of Quaternary Heusler LiHfRhZ (Z = Si, Ge) Alloys for Energy Harvesting Applications0Investigation of Structural, Electronic and Optical properties of Quaternary Heusler LiTiRhSn Compound0First-principles study of metallic full-heusler compound Ac2MgGa as a promising contact electrode for thermoelectric devices and energy applications2Structural, magnetic, electronic, optical, thermoelectric, and magnetocaloric properties of Pb2NbFeO6: A density functional theory and Monte Carlo simulations0Structural, Electronic, and Thermoelectric of Half-Heusler Alloys XHfSb (X = Co and Rh) Using First Principles Calculations0Unveiling the structural, vibrational, elastic, optoelectronic and thermoelectric characteristics of alkali-yttrium based half-Heusler alloys XYC (X = K, Rb, Cs)0An Ab-Initio study of LiTaRhX (X = Al,Ga) for high-temperature thermoelectric applications with enriched material properties0New Rattling Heuslers Ba2YO (Y = Ni, Pd, Pt) for solar-cell applications, ab-initio investigation of optoelectronic and thermoelectric properties0

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

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  2. Giant thermoelectric performance of novel TaIrSn Half Heusler compound

    Physics Letters A · 2017-10-02

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  3. A potential half-Heusler thermoelectric material ScAuSn: A first principle study

    AIP conference proceedings · 2018-01-01

    Himanshu Joshi, P. Raics, Ram Kumar Thapa

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  4. The first principle calculation of structural, electronic, magnetic, elastic, thermal and lattice dynamical properties of fully compensated ferrimagnetic spin-gapless heusler alloy Zr 2 MnGa

    Computational Condensed Matter · 2018-03-02

    Pratik D. Patel, Satyam Shinde, Sanjay D. Gupta, Shweta D. Dabhi, Prafulla Kumar Jha

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  5. First-principles study of elastic, electronic, thermodynamic, and thermoelectric transport properties of TaCoSn

    Results in Physics · 2018-06-28

    Enamul Haque, Md.A. Hossain

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  6. Electronic, magnetic, thermoelectric and lattice dynamical properties of full heusler alloy Mn2RhSi: DFT study

    Physica B Condensed Matter · 2018-09-21

    Pratik D. Patel, Sharad Babu Pillai, Satyam Shinde, Sanjay D. Gupta, Prafulla Kumar Jha

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  7. Electronic and thermoelectric transport properties of topological insulator LiAuS

    AIP conference proceedings · 2019-01-01

    Nisha, Kulwinder Kaur, Jyoti Thakur, Manish K. Kashyap, Hardev S. Saini

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  8. First-principles study of the layered thermoelectric material TiNBr

    RSC Advances · 2019-01-01

    Shuofeng Zhang, Ben Xu, Yuan‐Hua Lin, Ce‐Wen Nan, Wei Liu

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  9. First-principles study on electronic, mechanical and thermoelectric transport properties of topological insulator NaAuS

    AIP conference proceedings · 2019-01-01

    Nisha, Hardev S. Saini, Manish K. Kashyap, Jyoti Thakur, Mukhtiyar Singh

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  10. Theoretical study of structural, electronic, phonon and thermoelectric properties of KScX (X=Sn and Pb) and KYX (X=Si and Ge) half-Heusler compounds with 8 valence electrons count

    Journal of Alloys and Compounds · 2019-01-08

    Deepika Shrivastava, Sankar P. Sanyal

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  11. Optoelectronic and transport properties of Fe2TiGe with the Tran-Blaha modified Becke-Johnson potential

    arXiv (Cornell University) · 2019-05-05

    Md.A. Hossain, Noman, M. A. Al, Md. Taslimur Rahman

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  12. Two-dimensional boron monochalcogenide monolayer for thermoelectric material

    Sustainable Energy & Fuels · 2020-01-01

    Pushkar Mishra, Deobrat Singh, Yogesh Sonvane, Rajeev Ahuja

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  13. Structural and thermoelectric properties of Zr-doped TiPdSn half-Heusler compound by first-principles calculations

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    Wendan Zheng, Yong Lai Lu, Yunsheng Li, Jiahua Wang, Zhi‐Ling Hou, Xiaohong Shao

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  14. A computational study of phase stability, electronic structure, vibrational and semiconducting properties of ScAu-based half-Heusler alloys

    Physica B Condensed Matter · 2020-04-08

    Enamullah Enamullah, Sunil Kumar Sharma, Kutubuddin Ansari

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

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    Shakeel Ahmad Khandy, Ishtihadah Islam, Kulwinder Kaur, A. Laref, Shobhna Dhiman, Seemin Rubab, Dinesh C. Gupta, R. Khenata

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  16. Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloys

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    Atreyi Dasmahapatra, Loredana Edith Daga, Antti J. Karttunen, Lorenzo Maschio, Silvia Casassa

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  17. 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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  18. Ab-initio investigation of optoelectronic and thermoelectric properties in new p-type Rattling Heuslers Sr2PtX (X=Se and Te)

    Computational Condensed Matter · 2020-08-06

    Mohamed Mana, Fatima Bendahma, N. Benderdouche

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  19. An extensive investigation of structural, electronic, thermoelectric and optical properties of bi-based half-Huesler alloys by first principles calculations

    Materials Today Communications · 2020-09-11

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

    Materials Science in Semiconductor Processing · 2020-11-03

    Timothy M. Ashani, Rabiu Sile Sunmonu, J. O. Akinlami, G.A. Adebayo

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

    Computational Materials Science · 2020-12-25

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

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  23. Quaternary Heusler compound LiYNiSn: A search of new thermoelectric material by DFT study

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  24. Traditional thermoelectric materials and challenges

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  25. First-principles calculations to investigate mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP

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  26. Investigations of mechanical and thermoelectric properties of ‘AlNiP’ novel half-Heusler alloy

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

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  28. A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj Functionals

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  29. Theoretical investigation of ternary semiconductors half-Heusler RhTaZ (Z = Si, Ge and Sn) for thermoelectric applications

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  30. Electronic structure, thermoelectric, mechanical and phonon properties of full-Heusler alloy (Fe2CrSb): a first-principles study

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  32. DFT investigation on the electronic, optical and thermoelectric properties of novel half-Heusler compounds ScAuX (X = Si, Ge, Sn, Pb) for energy harvesting technologies

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  33. Prediction of NbXGe (X = Rh, Ir) half-Heusler semiconducting compounds with promising thermoelectric property using 18-electron rule

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  34. Thermoelectric performance of MoSi 2 As 4 monolayer

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  35. Computational prediction of high thermoelectric performance in MPtSn (M = Ti, Zr, and Hf) half-Heusler compounds by first-principle study

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  36. Dirac dispersions, lattice dynamics and thermoelectric properties of quaternary Heusler alloys LiMgXY(X = Pt, Pd, Au; Y= Sb, Sn)

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  37. Energy band gaps and novel thermoelectric properties of two-dimensional functionalized Yttrium carbides (MXenes)

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  38. DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTi Z (Z = Ge and Pb) half Heusler compounds

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  39. First-principles calculations on the electronic structure and thermoelectric properties of quaternary Heusler compounds: LiScPtSi and LiScPdGe

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  40. First principles calculations to investigate Li-based quaternary Heusler compounds LiHfCoX (X = Ge, Sn) for thermoelectric applications

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  41. Thermoelectric MgAgSb alloys for sustainable energy application

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  44. Insight into the structural, optoelectronic, and thermoelectric properties of Fe 2 HfSi Heusler by DFT investigation

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  45. Electronic structure, phonon stability, mechanical and high-temperature thermoelectric properties of Li-based quaternary Heusler alloys

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  46. DFT calculations of opto-electronic, mechanical, thermodynamic, and transport properties of XCeO3 (X = Mg, Ca, and Ba) perovskite

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  47. LiNbCoX (X = Al, Ga) quaternary Heusler compounds for high-temperature thermoelectric properties: a computational approach

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  48. First-principles investigation of the electronic, mechanical, and thermoelectric properties of TiIrP

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  49. Electronic structure, elastic and transport properties of new Palladium-based Half-Heusler materials for thermoelectric applications

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  50. Optoelectronic and thermoelectronic properties of 3d, 4d, and 5d based semiconductor half-Heuslers (Ni/Pd/Pt)ScSb with narrow bandgap

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