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Journal articles
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
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
https://hal-univ-rennes1.archives-ouvertes.fr/hal-02569949
Contributor : Laurent Jonchère <>
Submitted on : Monday, May 11, 2020 - 4:37:41 PM
Last modification on : Wednesday, April 7, 2021 - 3:18:12 PM
Contributor : Laurent Jonchère <>
Submitted on : Monday, May 11, 2020 - 4:37:41 PM
Last modification on : Wednesday, April 7, 2021 - 3:18:12 PM