Related papers: Disentangling Vacancy Oxidation on Metallicity-Sor…
We have performed experiments on single-wall carbon nanotube (SWNT) networks and compared with density-functional theory (DFT) calculations to identify the microscopic origin of the observed sensitivity of the network conductivity to…
An elongation method based on ab initio quantum chemistry approaches is presented. It allows to study electronic structures and coherent electron transportation properties of single-walled carbon nanotubes (SWCNTs) up to 22nm in length…
Single-walled carbon nanotubes (SWCNTs) are quasi-one-dimensional systems with poor Coulomb screening and enhanced electron-phonon interaction, and are good candidates for excitons and exciton-phonon couplings in metallic state. Here we…
We present a density-functional theory study of the effects of oxygen vacancies on the structural and electronic properties of vanadium dioxide (VO$_2$). Our motivation is the reported suppression of the metal-insulator transition by oxygen…
We investigate a disordered single-walled carbon nanotube (SWCNT) in an effective medium super cell approximation (EMSCA). First type of disorder that we consider is the presence of vacancies. Our results show that the vacancies induce some…
We investigate the relationship between the K-edge fine structure of isolated single-wall carbon nanotubes (SWCNTs) and the Van Hove singularities (VHSs) in the conduction band density of states. To this end, we model X-ray absorption…
Theory predicts peculiar features for excited-state dynamics in one dimension (1D) that are difficult to be observed experimentally. Single-walled carbon nanotubes (SWNTs) are an excellent approximation to 1D quantum confinement, due to…
We study the effects of covalent functionalization of single wall carbon nanotubes (CNT) on their elastic properties. We consider simple organic molecules -NH, -NH2, -CH2, -CH3, -OH attached to CNTs' surface at various densities. The…
Layered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations…
N-doped single/multi-walled carbon nanotubes (CNTs) were studied for long time from synthesis to properties. However, the stability of N in the CNT lattice still needs further developments. In this work, to obtain more stable N-doped CNTs,…
The nature of the primary photoexcitations in semiconducting single-walled carbon nanotubes (S-SWCNTs) is of strong current interest. We have studied the emission spectra of S-SWCNTs and two different $\pi$-conjugated polymers in solutions…
We report optical separation of metallic and semiconducting single walled carbon nanotubes of specific diameters from well-dispersed, stable solution. This phenomenon of optical separation was studied using lamps of different frequencies…
Single walled carbon nanotubes of 2 nm diameter and 3 to 13 micro meter length were compressed in Cu bullets and irradiated with positive ions of Cs with energies from 0.2 to 2.0 keV and subjected to successively increasing Cs dose. From…
The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon…
We report on single-wall carbon nanotube (SWCNT) specific $^{13}$C isotope enrichment. The high temperature annealing of isotope enriched fullerenes encapsulated in SWCNTs yields double-wall carbon nanotubes (DWCNTs) with a high isotope…
Even though ultrasonication is considered to be an effective method to disperse carbon nanotubes (CNTs), its devastating effects on the nanotubes are often neglected. Here, even mild ultrasonication is found to rapidly extract the inner…
The electronic breakdown and the bias dependence of the conductance have been investigated for a large number of catalytic chemical vapor deposition (CCVD) grown single-walled carbon nanotubes (SWCNTs) with very small diameters. The…
Semiconducting single-walled carbon nanotubes (SWCNT) functionalized with covalent defects are a promising class of optoelectronic materials with strong, tunable photoluminescence and demonstrated single photon emission (SPE). Here, we…
Monolayer transition metal dichalcogenides are novel, gapped two-dimensional materials. Toward device applications, we consider MoS$_2$ layers on dielectrics, in particular in this work, the effect of vacancies on the electronic structure.…
Photoluminescence properties of semiconducting single wall carbon nanotubes (s-SWNT) thin films with different metallic single wall carbon nanotubes (m-SWNT) concentrations are reported. s-SWNT purified samples are obtained by polymer…