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Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials.

ABSTRACT: 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.

SUBMITTER: Marana NL

PROVIDER: S-EPMC9737904 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature

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Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials.

Marana Naiara L NL Sambrano Julio R JR Casassa Silvia S

Nanomaterials (Basel, Switzerland) 20221206 23

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)<sub>1-x</sub>C<sub>x</s ...[more]

PMID: 36500966

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