Effects of doping substitutions on the thermal conductivity of half-Heusler compounds
| Autor: | Mauro Fava, Bonny Dongre, Natalio Mingo, Ambroise van Roekeghem, Georg K. H. Madsen, Jesús Carrete |
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| Přispěvatelé: | Département de l'électricité et de l'hydrogène dans les transports (DEHT), Laboratoire d'Innovation pour les Technologies des Energies Nouvelles et les nanomatériaux (LITEN), Institut National de L'Energie Solaire (INES), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Institut National de L'Energie Solaire (INES), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS), Vienna University of Technology (TU Wien), Austrian Science Funds (FWF) Grant No. FWF-I-3576-N36), ANR-17-CE08-0044,CODIS,Calcul haut-débit des défauts dans les semiconducteurs(2017) |
| Rok vydání: | 2021 |
| Předmět: |
Condensed Matter::Materials Science
Materials science Thermal conductivity Condensed matter physics Dopant Phonon scattering Impurity Doping Condensed Matter::Strongly Correlated Electrons Electronic density of states [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat] Thermoelectric materials Volume concentration |
| Zdroj: | Physical Review B: Condensed Matter and Materials Physics (1998-2015) Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2021, 103, pp.174112. ⟨10.1103/PhysRevB.103.174112⟩ |
| ISSN: | 2469-9969 2469-9950 1098-0121 1550-235X |
| Popis: | The promise posed by half-Heusler compounds as thermoelectric materials depends on their thermal conductivity, which is strongly affected by doping. Here we elucidate the effect of $p$ dopants on the lattice thermal conductivity (${\ensuremath{\kappa}}_{\text{ph}}$) of seven selected half-Heusler compounds and for twelve different substitutional defects. We unveil a strong reduction in ${\ensuremath{\kappa}}_{\text{ph}}$ even for low concentrations of transition-metal substitutional atoms. Furthermore, we quantify the strength of the bond perturbation induced by substitutional impurities and interpret it in terms of the changes in the local electronic density of states. In several cases we find a significant destructive interference between the mass difference and bond perturbations which reduces the phonon scattering rates below the value expected if the two effects were treated independently. We compare our first-principles calculations with the available experimental measurements on the thermal conductivity of (${\mathrm{Zr},\mathrm{Hf})}_{\text{Nb}}$-doped NbFeSb and ${\mathrm{Sn}}_{\text{Sb}}$-doped ZrCoSb. For the latter, including the effect of independent Co vacancies and interstitials yields an almost perfect agreement with experiment. |
| Databáze: | OpenAIRE |
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