相关论文: Self-healing in unpassivated and passivated CdTe n…
Tunneling density of states of both the massless and massive (gapped) particles in metallic carbon nanotubes is known to have anomalous energy dependence. This is the result of coupling to multiple low-energy bosonic excitation (plasmons).…
The crystallographic structure of CdSe nanoparticles attached to carbon nanotubes has been elucidated by means of high resolution transmission electron microscopy and high angle annular dark field scanning transmission electron microscopy…
The band gap of a semiconducting single wall carbon nanotube decreases and eventually vanishes leading to metalization as a result of increasing radial deformation. This sets in a band offset between the undeformed and deformed regions of a…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers.…
The structural, electronic, optical and vibrational properties of the collapsed (10,10) single-walled carbon nanotube bundle under hydrostatic pressure have been studied by the first-principles calculations. Some features are observed in…
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…
In this systematic density functional theory study, we compare a standard gradient corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correction for the dispersion forces, relatively to their ability to…
Layered CoO$_2$ is of great interest for its promising properties but is meta-stable in its bulk form. CoO$_2$ was synthesized by converting the quasi-one-dimensional crystal structure of bulk Ca$_3$Co$_2$O$_6$ via a hydrothermal treatment.…
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…
Colloidal semiconductor nanocrystals are promising building blocks for optoelectronics due to their solution processability, spectral tunability, and ability to self-assemble into complex architectures. However, their use in lasing…
Single walled carbon nanotube's cross section can be flattened under hydrostatic pressure. One example is the cross section of a single walled carbon nanotube successively deforms from the original round shape to oval shape, then to…
Silicon nanostructuring imparts unique material properties including antireflectivity, antifogging, anti-icing, self-cleaning, and/or antimicrobial activity. To tune these properties however, a good control over features size and shape is…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
Insights to the mechanism of CdSe nanoparticle attachment to carbon nanotubes following the hot injection method are discussed. It was observed that the presence of water improves the nanotube coverage while Cl containing media are…
Due to their intriguing optical properties, including stable and chiral excitons, two-dimensional transition metal dichalcogenides (2D-TMDs) hold the promise of applications in nanophotonics. Chemical vapor deposition (CVD) techniques offer…
We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…
The exciton states of strained CdTe/CdS core-shell tetrapod-shaped nanocrystals were theoretically investigated by the numerical diagonalization of a configuration interaction Hamiltonian based on the single-band effective mass…
In this work, density functional theory calculations were carried out to explore the mechanical response, dynamical/thermal stability, electronic/optical properties and photocatalytic features of monoclinic As2X3 (X=S, Se and Te)…