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.
Highlights
Since their discovery in the 1990s, carbon nanotubes (CNTs) have been extensively studied, both theoretically and experimentally, for a wide number of applications thanks to their unique electrical, mechanical, optical, and thermal properties
We have studied the electronic transport properties of substitutionally nitrogen-doped
By systematically exploring the effect of the relative positions of the nitrogen dopants, we have expanded upon the previous tight-binding-level work on the long-range effects and dopant ordering of Nitrogen-doped carbon nanotubes (N-CNTs) [25,26]
Summary
Since their discovery in the 1990s, carbon nanotubes (CNTs) have been extensively studied, both theoretically and experimentally, for a wide number of applications thanks to their unique electrical, mechanical, optical, and thermal properties. The properties of CNTs can be further tailored by adjusting and tuning their electronic structure with chemical doping [1,2,3,4,5]. Nitrogen doping alters the electrical and chemical properties of CNTs, enabling prospective uses of CNTs, especially in the field of catalysis and energy applications [1,6]. Understanding of the structure-property correlations of N-doped CNTs (N-CNTs) is the key for improving their performance in various applications. Nitrogen content can be measured, for example with Raman spectroscopy and X-ray photoelectron spectroscopy [5,9], and the atomic-level configuration of the N-CNTs can be probed with electron-energy loss spectroscopy [10] or nitrogen core level spectrum of X-ray photoelectron spectroscopy [11]
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