Related papers: Optical spectra and exchange-correlation effects i…
We present first-principles calculations of many-electron effects on the optical response of graphene, bilayer graphene, and graphite employing the GW-Bethe Salpeter equation approach. We find that resonant excitons are formed in these…
A first-principles study on the quasiparticles energy and optical absorption spectrum of fluorographene is presented by employing the GW + Bethe-Salpeter Equation (BSE) method with many-electron effects included. The calculated band gap is…
We employ the first-principles GW+Bethe Salpeter equation approach to study the electronic structure and optical absorption spectra of uniaxial strained graphene with many-electron effects included. Applied strain not only induces an…
Spin triplet exciton formation sets limits on technologies using organic semiconductors that are confined to singlet-triplet photophysics. In contrast, excitations in the spin doublet manifold in organic radical semiconductors can show…
We present converged ab-initio calculations of the optical absorption spectra of single-layer, bi-layer, and bulk MoS$_2$. Both the quasiparticle-energy calculations (on the level of the GW approximation) and the calculation of the…
The effect of intermolecular interactions on intensity redistribution between individual electronic transitions in different polymorphs of fluorene and dibenzofuran was studied by transmittance electronic spectroscopy in the energy range…
We demonstrate that most features ascribed to strong correlation effects in various spectroscopies of the cuprates are captured by a calculation of the self-energy incorporating effects of spin and charge fluctuations. The self energy is…
Effects of coupling between a molecular exciton and a surface plasmon (exciton-plasmon coupling) on the luminescence properties of the molecule and the surface plasmons are investigated using the nonequilibrium Green's function method.…
Effects of coupling between an molecular exciton and a surface plasmon (exciton-plasmon coupling) on the luminescence properties of the molecule and the surface plasmons are investigated using nonequilibrium Green's function method.…
Spectroscopic and optical properties of nanosystems and point defects are discussed within the framework of Green's function methods. We use an approach based on evaluating the self-energy in the so-called GW approximation and solving the…
The effects of random distribution of magnetic impurities with concentration $x$ in a semiconductor alloy multilayer at a paramagnetic temperature are investigated by means of coherent potential approximation and tight-binding model. The…
The exciton dynamics on flat (001) rubrene crystal surfaces have been compared with those under confined pyramidal geometry by time-resolved photoluminescence with micrometer spatial resolution. The luminescence spectra can be interpreted…
We studied theoretically the optical properties of C$_{60}$ fullerene microcrystals as a function of hydrostatic pressure with first-principles many-body theories. Calculations of the electronic properties were done in the GW approximation.…
Among the organic semiconductors, rubrene stands out in terms of hole mobility, luminescence yield and exciton migration distance. A novel type of rubrene microcrystal is prepared in the orthorhombic phase, exhibiting zone-sectored tabular…
We present a multiscale modeling of the infrared optical properties of the rubrene crystal. The results are in very good agreement with the experimental data that point to nonmonotonic features in the optical conductivity spectrum and small…
By employing the first-principles GW-Bethe-Salpeter Equation (BSE) simulation, we obtain, for the first time, the accurate quasiparticle (QP) band gap, optical absorption spectra and their dependence on the gate field of gated bilayer…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
We have performed first-principles calculations to study optical absorption spectra of doped graphene with many-electron effects included. Both self-energy corrections and electron-hole interactions are reduced due to the enhanced screening…
{\alpha}-phase Ruthenium (III) chloride ({\alpha}-RuCl3) has attracted significant attention because of its potential for realizing Kitaev quantum spin liquid. In this work, we employ first-principles many-body perturbation theory to study…
The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation (BSE). The energy of the charge-transfer…