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

A. Huguenot (1) , A. Riot (1) , B. Boucher (1) , B. Fontaine (1) , Stéphane Cordier (1) , R. Al Rahal Al Orabi (2) , H. Hillebrecht (3) , T. Mori (4, 5) , J.-F. Halet (1) , R. Gautier (1)

1 ISCR - Institut des Sciences Chimiques de Rennes
2 CMU - Central Michigan University
3 Albert-Ludwigs-Universität Freiburg
4 NIMS - National Institute for Materials Science
5 WPI-MANA - International Center for Materials Nanoarchitectonics

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

Keywords: Aluminum compounds; Boron carbide; Calculations; Crystal structure; Electronic properties; Thermal conductivity; Computational exploration; Electronic transport properties; First-principles calculation; High thermal conductivity; Semiclassical approaches; Thermo-Electric materials; Thermoelectric application; Vibrational properties; Boron compounds

Domains: Chemical Sciences

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, 2020, 104, pp.106205. ⟨10.1016/j.solidstatesciences.2020.106205⟩. ⟨hal-02569949⟩