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Is the alumino-boron carbide Al3BC a promising thermoelectric material? A computational exploration

Abstract : The structural, electronic and vibrational properties of the ternary borocarbide Al3BC are studied using first principles calculations in order to evaluate its potential use for thermoelectric applications. A fuller description of its crystal structure was achieved on the basis of an orthorhombic unit cell, twice larger than the previously reported experimental one. Using a semi-classical approach, the electronic transport properties were studied, and a high power factor is expected for this compound. A high thermal conductivity is foreseen on the basis of phonon calculations, suggesting that further developments aiming at its reduction would be necessary for thermoelectric applications. © 2020 Elsevier Masson SAS
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-02569949
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Submitted on : Monday, May 11, 2020 - 4:37:41 PM
Last modification on : Wednesday, August 26, 2020 - 12:16:05 PM

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A. Huguenot, A. Riot, B. Boucher, B. Fontaine, Stéphane Cordier, et al.. Is the alumino-boron carbide Al3BC a promising thermoelectric material? A computational exploration. Solid State Sciences, Elsevier, 2020, 104, pp.106205. ⟨10.1016/j.solidstatesciences.2020.106205⟩. ⟨hal-02569949⟩

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