Related papers: Optical properties of SiC nanotubes: A systematic …
The electrical and optical properties of flat and planar buckled siligraphene (SiC) monolayer are examined using a first principles approach. Buckling between the Si and the C atoms in SiC structures influences and impacts the properties of…
quasi-one-dimensional (1D) titania nanostructures - single-walled nanotubes formed by rolling [101] planes of TiO$_2$ (anatase phase) are modeled and their electronic properties and bond orders indices are studied using the tight-binding…
We performed first principles calculations on work functions of single wall carbon nanotubes (SWNTs), which can be divided into two classes according to tube diameter (D). For class I tubes (D > 1 nm), work functions lie within a narrow…
We report on the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations. Our results show that all the nanoribbons are semiconductors…
We consider the Schr\"odinger operator on the zigzag and armchair nanotubes (tight-binding models) in a uniform magnetic field $\mB$ and in an external periodic electric potential. The magnetic and electric fields are parallel to the axis…
The search or design of silicon nanostructures similar to their carbon analogues has attracted great interest recently. In this work, density functional calculations are performed to systematically study a series of finite and infinite…
The outstanding demonstration of quantum confinement in Si nanocrystals (Si NC) in a SiC matrix requires the fabrication of Si NC with a narrow size distribution. It is understood without controversy that this fabrication is a difficult…
By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for…
Single-walled carbon nanotubes (SWNTs) are typically long (>100 nm) and have been well established as novel quasi one-dimensional systems with interesting electrical, mechanical, and optical properties. Here, quasi zero-dimensional SWNTs…
Laboratory measurements of unpolarized and polarized absorption spectra of various samples and crystal stuctures of silicon carbide (SiC) are presented from 1200--35,000 cm$^{-1}$ ($\lambda \sim$ 8--0.28 $\mu$m) and used to improve the…
Motivated by the recent successful formation of the MoSi2N4 monolayer [Hong et al., Sci. 369, 670 (2020)], the structural, electronic and magnetic properties of MoSi2N4 nanoribbons (NRs) is investigated for the first time . The band…
We examine the excitonic nature of high-lying optical transitions in single-walled carbon nanotubes by means of Rayleigh scattering spectroscopy. A careful analysis of the principal transitions of individual semiconducting and metallic…
The importance of finite-size effects for the electronic structure of long zigzag and armchair carbon nanotubes is studied. We analyze the electronic structure of capped (6,6), (8,0), and (9,0) single walled carbon nanotubes as a function…
A first-principles investigation of the electronic properties of boron nitride nanoribbons (BNNRs) having either armchair or zigzag shaped edges passivated by hydrogen with widths up to 10 nm is presented. Band gaps of armchair BNNRs…
Renormalization of quasiparticles and excitons in carbon nanotubes (CNTs) near a metallic surface has been studied within a many-body formalism using an embedding approach newly implemented in the GW and Bethe-Salpeter methods. The…
With the reported synthesis of a fully planar 2D silicon carbide (SiC) allotrope, the possibilities of its technological applications are enormous. Recently, several authors have computationally studied the structures and electronic…
We study theoretically two-dimensional single-crystalline sheets of semiconductors that form a honeycomb lattice with a period below 10 nm. These systems could combine the usual semiconductor properties with Dirac bands. Using atomistic…
Using first principles pseudopotential density functional theory calculations, we find that terminating zigzag graphene nanoribbons (ZGNR) with monovalent alkali atoms at a reduced concentration has a dramatic impact on their properties. In…
We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and…
Recent measurements in single-walled carbon nanotubes show that, on resonance, all nanotubes display the same peak optical conductivity of approximately 8 $e^2/h$, independent of radius or chirality [Joh \emph{et al.}, \emph{Nature…