相关论文: Multiple Exciton Generation in Chiral Carbon Nanot…

The effect of Fe and Ni catalysts on the synthesis of carbon nanotubes (CNTs) using atmospheric pressure chemical vapor deposition (APCVD) was investigated. Field emission scanning electron microscopy (FESEM) analysis suggests that the…

Photoabsorption in the low-energy region for C$_{60}$ and PTCDA molecular complexes is studied within linear response TDDFT. For the PBE, B3LYP and HSE exchange-correlation (xc) functionals the dependence of the accuracy of the exciton…

Direct measurements of the diffusion length of excitons in air-suspended single-walled carbon nanotubes are reported. Photoluminescence microscopy is used to identify individual nanotubes and to determine their lengths and chiral indices.…

State-of-the-art methods for calculating neutral excitation energies are typically demanding and limited to single electron-hole pairs and their composite plasmons. Here we introduce excitonic density-functional theory (XDFT) a…

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…

In this dissertation, thermal and electrical properties of aligned multiwall carbon nanotubes (MWNTs) prepared by thermal decomposition of hydrocarbons have been experimentally studied. The thesis consists of six chapters. Ch1 is an…

The theory of exciton spectrum in multi-shell hexagonal semiconductor nanotube is developed within the effective masses and rectangular potentials approximations using the method of effective potential. It is shown that the exciton binding…

Amorphous carbon nanotubes (a-CNT) with up to four walls and sizes ranging from 200 to 3200 atoms have been simulated, starting from initial random configurations and using the Gaussian Approximation Potential [Phys. Rev. B 95, 094203…

The efficiencies of photonic devices are primarily governed by radiative quantum efficiency, which is a property given by the light emitting material. Quantitative characterization for carbon nanotubes, however, has been difficult despite…

We calculate the optical properties of a series of passivated non-stoichiometric CdSe clusters using two first-principles approaches: time-dependent density functional theory within the local density approximation, and by solving the…

We study heat transport in semiconductor nanostructures by solving the Boltzmann Transport Equation (BTE) by means of the Discrete Ordinate Method (DOM). Relaxation time and phase and group velocitiy spectral dependencies are taken into…

The dependence of the energy of interwall interaction in double-walled carbon nanotubes (DWNT) on the relative position of walls has been calculated using the density functional method. This dependence is used to evaluate forces that are…

The work presents a comprehensive methodology to determine the Shielding Effectiveness (SE) of single-walled carbon nanotubes (SWCNTs)/polymer nanocomposites. Here, an algorithm based on Ant Colony Optimization (ACO) was employed to…

We investigate adsorption effects of copper phthalocyanine molecules on excitons and trions in air-suspended carbon nanotubes. Using photoluminescence excitation spectroscopy, we observe that exciton energy redshifts gradually with the…

Photogenerated excitonic ensembles confined in coupled GaAs quantum wells are probed by a complementary approach of emission spectroscopy and resonant inelastic light scattering. Lateral electrostatic trap geometries are used to create…

The electronic structure and size-scaling of optoelectronic properties in cycloparaphenylene carbon nanorings are investigated using time-dependent density functional theory (TDDFT). The TDDFT calculations on these molecular nanostructures…

We propose a novel mechanism for photogeneration of multiexcitons by single photons (carrier multiplication) in semiconductor nanocrystals. In this mechanism, the Coulomb interaction between two valence-band electrons involving their…

Exciton-polaritons -- hybrid states of photons and excitons -- offer unique avenues for controlling electronic, optical, and chemical properties of materials. However, their modeling is mostly limited to formalisms that wash out atomistic…

S-doped graphyne (S-GY) is a recently synthesized two-dimensional graphyne-based carbon allotrope that provides a promising platform for exciton engineering and coherent many-body phases. Here, we investigate the quasiparticle electronic…

Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for computation of single-particle excitation energies, in particular,…