Related papers: Studies on Size Dependent Structures and Optical P…
The Lande g-factors for CdSe quantum dots and rods are investigated within the framework of the semiempirical tight-binding method. We describe methods for treating both the n-doped and neutral nanostructures, and then apply these to a…
We report on a general method for the calculation of the frequency-dependent optical response of clusters based upon time-dependent density functional theory (TDDFT). The implementation is done using explicit propagation in the time domain…
Electrical properties of multilayer arrays of germanium nanoclusters grown on the silicon (001) surface at low temperature have been studied. A correlation between the quantum dot (QD) density estimated from STM and the charge accumulated…
Density functional theory (DFT) is used to study vibrations, electrical dipole moments, and polarizabilities of NaF clusters. Because of prior experimental and theoretical studies, this is a good model system for tracking the evolution of…
The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…
We propose a theoretical approach based on (constrained) density functional theory and the Franck-Condon approximation for the calculation of the temperature dependent photoluminescence of nanostructures. The method is computationally…
Using time-resolved photoluminescence spectroscopy, we studied the electronic levels of semiconductor nanocrystals (NCs) with small spin-orbit coupling such as CdS. Low temperature radiative rates indicate that the lowest energy transition…
Investigating the correlations between dynamic and static storage properties of nanoporous electrodes is beneficial for further progress of supercapacitors-based technologies. While the dependence of the capacitance on the pores' sizes is…
Atomically flat semiconductor nanostructures have sharp photoluminescence emission, short radiative lifetimes and a well-defined planar structure. However, these nanostructures lack the optical and electronic fine-tuning that justify…
Optical and vibrational properties of bare and CdS shelled CdSe nanocrystalline particles are investigated. To confirm the formation of such nanocrystals in our samples we estimate their average particle sizes and size distributions using…
Ab initio calculations of cadmium chalcogenide nanoclusters with terminating groups (H, O, N, and C atoms bound to the surface sulfur) are considered as a simulation for the species produced in typical synthesis of bio-conjugates with…
The electronic structure of CdSe/CdS core/shell seeded nanorods of experimentally relevant size is studied using a combination of molecular dynamics and semiempirical pseudopotential techniques, with the aim to address the transition from…
The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…
The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…
A first-principles study of small CdnSen Quantum Dots (QD) ('n' =6, 12, 13, and 33) has been performed for application to QD solar cell development. We separately assess the effects of the particle size and the passivating ligands upon the…
Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional theory. How does the binding energy depend upon the size or…
Colloidal nanoplatelets - quasi-two-dimensional sheets of semiconductor exhibiting efficient, spectrally pure fluorescence - form when liquid-phase syntheses of spherical quantum dots are modified. Despite intense interest in their…
The dielectric properties of a bulk dipolar liquid have been subjects of intense interest during the past decades. A surprising result was the discovery of a strong wavenumber dependence in the bulk homogeneous state. Such behaviour seems…
CdTe and its alloy CdTeSe are widely used in optoelectronic devices, such as radiation detectors and solar cells, due to their superior electrical properties. However, the formation of defects and defect complexes in these materials can…