Integrated manufacturing of REciclable multi-material COmposites for the TRANSport sector
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials
Ternary BNC nanotubes were modeled and characterized through a periodic density functional theory approach with the aim of investigating the influence on the structural, electronic, mechanical, and transport properties of the quantity and pattern of doping. The main energy band gap is easily tunable as a function of the BN percentage, the mechanical stability is generally preserved, and an interesting piezoelectric character emerges in the BNC structures. Moreover, C@(BN)1−xCx double-wall presents promising values of the thermoelectric coefficients due to the combined lowering of the thermal conductivity and increase of charge carriers. Computed results are in qualitative agreement with the little experimental evidence and therefore can provide insights on an atomic scale of the real samples and direct the synthesis towards increasingly performing hybrid nanomaterials.
» Author: Naiara L. Marana
» Reference: doi: 10.3390/nano12234343
» Publication Date: 06/12/2022
This project has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement Nº 768737
