Effect of the Dopant Configuration on the Electronic Transport Properties of Nitrogen-Doped Carbon Nanotubes

Kim Eklund, Antti J. Karttunen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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Abstract

Nitrogen-doped carbon nanotubes (N-CNTs) show promise in several applications related to catalysis and electrochemistry. In particular, N-CNTs with a single nitrogen dopant in the unit cell have been extensively studied computationally, but the structure-property correlations between the relative positions of several nitrogen dopants and the electronic transport properties of N-CNTs have not been systematically investigated with accurate hybrid density functional methods. We use hybrid density functional theory and semiclassical Boltzmann transport theory to systematically investigate the effect of different substitutional nitrogen doping configurations on the electrical conductivity of N-CNTs. Our results indicate significant variation in the electrical conductivity and the relative energies of the different dopant configurations. The findings can be utilized in the optimization of electrical transport properties of N-CNTs.

Original languageEnglish
Article number199
Number of pages11
JournalNanomaterials
Volume12
Issue number2
DOIs
Publication statusPublished - 7 Jan 2022
MoE publication typeA1 Journal article-refereed

Keywords

  • Carbon nanotubes
  • Density functional theory
  • Electronic transport properties
  • Nitrogen-doped carbon nanotubes
  • Quantum chemical calculations

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