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

Author(s)

Marana, Naiara L. ; Sambrano, Julio R. ; Casassa, Silvia

• Document type: Journal article
• Source: NANOMATERIALS; v. 12, n. 23, p. 13-pg., 2022-12-01.

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-x)C-x 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. (AU)

• FAPESP's process: 19/12430-6 - Computational study of properties of pure and functionalized multiwalled nanotubes
• Grantee: Naiara Letícia Marana
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 16/25500-4 - Functionalization of semiconductor nanotubes via interfaces and gas adsorption: a computational approach
• Grantee: Naiara Letícia Marana
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants