Related papers: Monovacancy and Substitutional Defects in Hexagona…
We observe current rectification in a molecular diode consisting of a semiconducting single-wall carbon nanotube and an impurity. One half of the nanotube has no impurity, and it has a current-voltage (I-V) charcteristic of a typical…
Using first principle electronic structure calculations we investigated the role of substitutional doping of B,N,P,Al and vacancies (${\cal V}$) in diamond (X$_{\alpha}$C$_{1-\alpha}$). In the heavy doping regime, at about $\sim 1-6%$…
The electronic and structural properties of zigzag and armchair single-wall carbon nanotubes (SWCNT) with a single vacancy or two vacancies located at various distances have been obtained within the frame of the Density Function Theory…
Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
The extraordinary one-dimensional properties of carbon nanotubes have captivated scientists and engineers since their discovery in the early 1990s. In particular, semiconducting single-wall carbon nanotubes (SWCNTs) are highly promising for…
We investigate the role of topological defects in exciton behavior in (6,5) semiconducting single-walled carbon nanotubes using density functional theory. Our study identifies the helical Stone-Wales defect as a prominent trap for triplet…
Recently experiments showed that nodal structural defects are readily formed in the synthesis of single-walled carbon nanotubes (SWNTs) and consequently, SWNTs are likely to deviate from well-defined seamless tubular structures. Here, using…
The recently invented cylindrical geometric space defect is applied to the electron behaviour in the system which can be regarded as a simplified model of a double-wall nanotube. By solving the Schrodinger equation in the region of space…
Carbon nanotubes have attracted considerable interest for their unique electronic properties. They are fascinating candidates for fundamental studies of one dimensional materials as well as for future molecular electronics applications. The…
Using ab initio calculations based on density-functional theory we have performed a theoretical investigation of substitutional boron and nitrogen impurities in silicon carbide (SiC) nanoribbons. We have considered hydrogen terminated SiC…
Hexagonal boron nitride sheets have been noted especially for their enhanced properties as substrates for sp2 carbon-based nanodevices. To evaluate whether such enhanced properties would remain under various realistic conditions, we…
Two-dimensional (2D) nitride materials such as hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C$_3$N$_4$), and beryllonitrene (BeN$_4$) have emerged as promising candidates for next generation electronic, optoelectronic, and…
Carbon nanotubes are one-dimensional and very narrow. These obvious facts imply that under doping with boron and nitrogen, microscopic doping inhomogeneity is much more important than for bulk semiconductors. We consider the possibility of…
We show that the optical and electronic properties of nanocrystalline silicon can be efficiently tuned using impurity doping. In particular, we give evidence, by means of ab-initio calculations, that by properly controlling the doping with…
We report a computational study, using the "moments method" [Y. Gao and M. Daw, Modelling Simul. Mater. Sci. Eng. 23 045002 (2015)], of the anharmonicity of the vibrational modes of single-walled carbon nanotubes. We find that modes with…
The influence of an impurity atom on the electrostatic behaviour of a Single Molecular Transistor (SMT) was investigated through Ab-initio calculations in a double-gated geometry. The charge stability diagram carries unique signature of the…
The symmetries of spontaneous lattice distortions in carbon nanotubes are investigated. When the degeneracy of the ground states remains discrete, there are solitons or domain walls connecting the different symmetry broken vaccua. These…
Cylindrical multishell structure is one of the prevalent atomic arrangements in nanowires. Being multishell, the well-defined atomic periodicity is hardly realized in it because the periodic units of individual shells therein generally do…
Particle-wave duality suggests we think of electrons as waves stretched across a sample, with wavevector k proportional to their momentum. Their arrangement in "k-space," and in particular the shape of the Fermi surface, where the highest…