Related papers: Electronic structures of defective BN nanotubes un…
We use the tight-binding model to study the effect of transverse electric field on the low-temperature electronic specific heat (Cv) for armchair and zigzag boron nitride nanotubes (ABNNTs and ZBNNTs). For wide-band-gap BNNTs, electric…
We have studied the electronic structure and charge-carrier dynamics of individual single-wall carbon nanotubes (SWNTs) and nanotube ropes using optical and electron-spectroscopic techniques. The electronic structure of semiconducting SWNTs…
We report a combined electronic transport and structural characterization study of small carbon nanotube bundles in field-effect transistors (FET). The atomic structures of the bundles are determined by electron diffraction using an…
Boron vacancies in hexagonal boron nitride (hBN) are among the most extensively studied optically active spin defects in van der Waals crystals, due to their promising potential to develop two-dimensional (2D) quantum sensors. In this…
Using the Tight Binding (TB) parameters extracted from Density Functional Theory (DFT) and Recursive Green's Function method, it is shown that skewed-zigzag black phosphorous (phosphorene) nanoribbons obtain large and tuneable bandgap in…
Spin defects in semiconductors are widely investigated for various applications in quantum sensing. Conventional host materials such as diamond and hexagonal boron nitride (hBN) provide bulk or low-dimensional platforms for optically…
We investigated a suspended bilayer graphene where the bottom (top) layer is doped by boron (nitrogen) substitutional atoms by using Density Functional Theory (DFT) calculations. We found that at high dopant concentration (one B-N pair…
Two-dimensional boron (borophene) is featured by its structural polymorphs and distinct in-plane anisotropy, opening opportunities to achieve tailored electronic properties by intermixing different phases. Here, using scanning tunneling…
The ground-state structures and ferroelectric properties of NbN (N=2-52) have been investigated by a combination of density-functional theory (DFT) in the generalized gradient approximation (GGA) and an unbiased global search with the…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
In this letter, we demonstrate a strong dependence of the electrostatic deformation of doubly-clamped single-walled carbon nanotubes on both the field strength and the tube length, using molecular simulations. Metallic nanotubes are found…
In carbon nanotubes, the most abundant defects, caused for example by irradiation or chemisorption treatments, are small perturbing clusters, i.e. bi-site defects, extending over both A and B sites. The relative positions of these…
Geometric optimization and electronic properties of Stone-Wales defective antimonene nanotubes are calculated by the method of first -principle calculations based on density functional theory. Various nanotubes are investigated according to…
We investigate the properties of conduction electrons in single-walled armchair carbon nanotubes in the presence of mutually orthogonal electric and magnetic fields transverse to the tube's axis. We find that the fields give rise to an…
Electron properties of Carbon nanotubes can change qualitatively in a transverse electric field. In metallic tubes the sign of Fermi velocity can be reversed in a sufficiently strong field, while in semiconducting tubes the effective mass…
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…
We characterize the response of isolated single- (SWNT) and multi-wall (MWNT) carbon nanotubes and bundles to static electric fields using first-principles calculations and density-functional theory. The longitudinal polarizability of SWNTs…
We theoretically investigate the influence of defect-induced long-range deformations in carbon nanotubes on their electronic transport properties. To this end we perform numerical ab-initio calculations using a density-functional-based…
Carbon nanotubes (CNTs - long tubular carbon nanostructures) belong to the best electron field emitting materials. Based on the experimentally determined electron density in the dual hot filament/DC plasma deposition system the electric…
Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. To establish basics needs for reliable calculations, we…