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The conductivity of carbon nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO$_3$ molecules are investigated to understand the microscopic…
The performance of carbon nanotube (CNT) cables, a contender for copper-wire replacement, is tied to its metallic and semi-conducting-like conductivity responses with temperature; the origin of the semi-conducting-like response however is…
We perform first-principles calculations to investigate the structural and electronic properties of metal-doped (10, 0) carbon nanotubes (CNTs) on a single hexagonal boron nitride (hBN) sheet in the presence of an external electric field.…
We have theoretically investigated the thermoelectric properties of impurity-doped one-dimensional semiconductors, focusing on nitrogen-substituted (N-substituted) carbon nanotubes (CNTs), using the Kubo formula combined with a…
High electric conductivity ~100 MegaSiemens/m and Seebeck coefficient >200 mkV/K of carbon nanotubes (CNT) make them attractive for a variety of applications. Unfortunately, a high thermal conductivity ~ 3000 W/(m*K) due to the phonon…
Carbon nanotubes (CNTs) have recently attracted attention as materials for flexible thermoelectric devices. To provide theoretical guideline of how defects influence the thermoelectric performance of CNTs, we theoretically studied the…
Recent advances in nanotechnology have provided new materials which have the potential to surpass copper and aluminum alloys in electrical conductivity, weight and ampacity [2-6]. Among these carbon nanotubes (CNTs) stand out due to their…
Carbon nanotubes (CNTs) are a promising material for high-performance electronics beyond silicon. But unlike silicon, the nature of the transport band gap in CNTs is not fully understood. The transport gap in CNTs is predicted to be…
We present ab initio calculations on the band structure and density of states of single wall semiconducting carbon nanotubes with high degrees (up to 25%) of B, Si and N substitution. The doping process consists of two phases: different…
Although individual carbon nanotubes (CNTs) are superior as constituents to polymer chains, the mechanical and thermal properties of CNT fibers (CNTFs) remain inferior to commercial synthetic fibers due to the lack of synthesis methods to…
The one-dimensional confinement of quasiparticles in individual carbon nanotubes (CNTs) leads to extremely anisotropic electronic and optical properties. In a macroscopic ensemble of randomly oriented CNTs, this anisotropy disappears…
We present a first-principles study of the electronic transport properties of micrometer long semiconducting CNTs randomly covered with carbene functional groups. Whereas prior studies suggested that metallic tubes are hardly affected by…
Present work focuses on the effective doping of multi-walled carbon nanotube (CNT) in the ZnS:Cu phosphor system and thereafter improvement in the optical performance of electroluminescent (EL) device due to the effect of increased local…
The electronic structures of zig-zag and arm-chair single-walled carbon nanotubes interacting with a transitional-metal atomic nanowire of Ni have been determined. The Ni nanowire creates a large electron density of states (DOS)at the Fermi…
We have calculated the effects of structural distortions of armchair carbon nanotubes on their electrical transport properties. We found that the bending of the nanotubes decreases their transmission function in certain energy ranges and…
We present an atomistic self-consistent study of the electronic and transport properties of semiconducting carbon nanotube in contact with metal electrodes of different work functions, which shows simultaneous electron and hole doping…
The electrical conductivity of metallic carbon nanotubes (CNTs) quickly saturates with respect to bias voltage due to scattering from a large population of optical phonons. Decay of these dominant scatterers in pristine CNTs is too slow to…
We explore the electric-field effect of carbon nanotubes (NTs) in electrolytes. Due to the large gate capacitance, Fermi energy shifts of order +/- 1 V can be induced, enabling to tune NTs from p to n-type. Consequently, large resistance…
In recent experiments, unprecedentedly large values for the conductivity of electrolytes through carbon nanotubes (CNTs) have been measured, possibly owing to flow slip and a high pore surface charge density whose origin is still unknown.…
The current/voltage curve of metallic carbon nanotubes (CNTs) displays at high bias a sudden increase of the resistivity due to the scattering of electrons with phonons having an anomalously-high population (hot phonons). Here, we show that…