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

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Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2022-01-07
Major/Subject
Mcode
Degree programme
Language
en
Pages
11
Series
Nanomaterials, Volume 12, issue 2
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.
Description
Funding Information: Funding: This research was funded by Business Finland Co-Innovation funding (Grant No. 3767/31/2019). Publisher Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland.
Keywords
Carbon nanotubes, Density functional theory, Electronic transport properties, Nitrogen-doped carbon nanotubes, Quantum chemical calculations
Other note
Citation
Eklund , K & Karttunen , A J 2022 , ' Effect of the Dopant Configuration on the Electronic Transport Properties of Nitrogen-Doped Carbon Nanotubes ' , Nanomaterials , vol. 12 , no. 2 , 199 . https://doi.org/10.3390/nano12020199