Related papers: Optical absorption in boron clusters B$_{6}$ and B…
The design of novel functional materials in silico is severely hampered by the lack of robust and computationally efficient methods for describing both molecular absorbance and screening on substrates. Here we employ our hybrid…
This article describes the design features and the first test measurements obtained during the installation of a novel high resolution 2D neutron detection technique. The technique proposed in this work consists of a boron layer (enriched…
Collisionless absorption of laser energy by an electron via laser-cluster interaction in an ambient magnetic field ($B_0$) has recently renewed interest. %due to high levels of absorption. Previously, using a rigid sphere model (RSM) and an…
The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as…
We devise a theory of x-ray absorption by symmetric-top molecules which are aligned by an intense optical laser. Initially, the density matrix of the system is composed of the electronic ground state of the molecules and a thermal ensemble…
We study numerically the optical properties of low-buckled silicene and AB-stacked bilayer graphene quantum dots subjected to an external electric field, which is normal to their surface. Within the tight-binding model, the optical…
We report on the possibility of describing the absorption and emission characteristics of an ensemble of silicon nanocrystals (NCs) with realistic distributions in the NC size, by the sum of the reponses of the single NCs. The individual NC…
Four cluster models for a copper(I)oxide (111) surface have been designed, of which three were studied with respect to their applicability in density functional calculations in the general gradient approximation. Formic acid adsorption on…
In this paper, optical and electronic properties of diamond shaped graphene quantum dots (DQDs) have been studied by employing large-scale electron-correlated calculations. The computations have been performed using the \pi-electron…
The absorption of thin hydrogenated amorphous silicon layers can be efficiently enhanced through a controlled periodic patterning. Light is trapped through coupling with photonic Bloch modes of the periodic structures, which act as an…
The adsorption of single atoms on pristine and defected hexagonal boron nitride (h-BN) was systematically investigated using density functional theory. Elements from the first three rows of the periodic table, together with selected…
The absorption spectra of single-layer GaSe and GaTe in the hexagonal phase feature exciton peaks with distinct polarization selectivity. We investigate these distinct features from first-principle calculations using the GW-BSE formalisms.…
Optical properties of a plasmonic nano-antenna made of two metallic nanospheroids (prolate or oblate) are investigated analytically in quasistatic approximation. It is shown that in clusters of two nanospheroids, three types of plasmonic…
The effect of thermal shape fluctuations on the recurrent fluorescence of boron cluster cations, B$_N^+$ ($N=9-14$), has been investigated numerically, with a special emphasis on B$_{13}^+$. For this cluster, the electronic structures of…
We calculate the two-photon absorption in bulk and single layer hexagonal boron nitride (hBN) both by an ab-initio real-time Bethe-Salpeter approach and by a the real-space solution of the excitonic problem in tight-binding formalism. The…
We investigate the polarization selection rules of sharp zero-phonon lines (ZPLs) from isolated defects in hexagonal boron nitride (h-BN) and compare our findings with the predictions of a configuration coordinate model involving two…
The infrared range optical absorption mechanism of Carbon-Copper composite thin layer coated on the Diamond-Like Carbon (DLC) buffer layer has been investigated. By consideration of weak interactions between copper nanoparticles in their…
Cubic boron nitride (cBN) is a wide-bandgap polymorph of boron nitride whose optical response remains only partially understood due to the coexistence of indirect electronic transitions and strong exciton-phonon coupling. Using…
Photoabsorption cross sections of small sodium cluster cations (Na$_n^+$, n=3,5,7 and 9) were calculated at various temperatures with the time-dependent local-density-approximation (TDLDA) in conjunction with ab initio molecular dynamics…
We model optical absorption of monolayer and bilayer graphene on hexagonal boron nitride for the case of closely-aligned crystal lattices. We show that perturbations with different spatial symmetry can lead to similar absorption spectra. We…