Related papers: Organic Molecules on Wide-Gap Insulators: Electron…
Organic molecules store the energy of absorbed light in the form of charge-neutral molecular excitations -- Frenkel excitons. Usually, in amorphous organic materials, excitons are viewed as quasiparticles, localized on single molecules,…
Excitonic contributions to absorption and photocurrent generation in semiconductor nanostructures are described theoretically and simulated numerically using steady-state non-equilibrium Green's function theory. In a first approach, the…
During the exothermic adsorption of molecules at solid surfaces dissipation of the released energy occurs via the excitation of electronic and phononic degrees of freedom. For metallic substrates the role of the nonadiabatic electronic…
Organic semiconducting polymers are currently of broad interest as potential low-cost materials for photovoltaic and light-emitting display applications. I will give an overview of our work in developing a consistent quantum dynamical…
We investigate multiparticle excitation effect on a collective density excitation as well as a single-particle excitation in a weakly interacting Bose--Einstein condensate (BEC). We find that although the weakly interacting BEC offers weak…
In this article, we use a many-body approach to study the absorption spectra of electron-doped two-dimensional semiconductors. Optical absorption is modeled by a many-body scattering Hamiltonian which describes an exciton immersed in a…
The Bethe-Salpeter equation (BSE) is a powerful theoretical approach that is capable to accurately treat electron-hole interactions in materials in an excited state. We developed an ab initio framework based on the BSE to describe a…
We investigate the atomic and electronic structures of cyclooctatetraene (COT) molecules on graphene and analyze their dependence on external gate voltage using first-principles calculations. The external gate voltage is simulated by adding…
The GW plus Bethe-Salpeter equation (GW-BSE) formalism is a well-established approach for calculating excitation energies and optical spectra of molecules, nanostructures, and crystalline materials. We implement GW-BSE in the CP2K code and…
Embedding a magnetic electroactive molecule in a three-terminal junction allows for the fast and local electric field control of magnetic properties desirable in spintronic devices and quantum gates. Here, we provide an example of this…
The exactly solvable Lieb-Liniger model of interacting bosons in one-dimension has attracted renewed interest as current experiments with ultra-cold atoms begin to probe this regime. Here we numerically solve the equations arising from the…
A theoretical model is developed for treating super conductive Bose-Einstein condensation (BEC) effects for excitons in planar systems, under the condition that many excitons are included in a surface area, with the dimensions of the…
Mott insulators are commonly pictured with electrons localized on lattice sites. Their low-energy degrees of freedom involve spins only. Here we observe emerging charge degrees of freedom in a molecule-based Mott insulator…
An excitonic insulator phase is expected to arise from the spontaneous formation of electron-hole pairs (excitons) in semiconductors where the exciton binding energy exceeds the size of the electronic band gap. At low temperature, these…
We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…
A model study of the singlet excitons in the C60 molecule with emphasis on the Coulomb interaction between excited electron and hole leads to a physical understanding of the interaction effects on the absorption spectra and to a new…
Using high-resolution photoemission spectroscopy we demonstrate that the electronic structure of several organic monolayer systems, in particular 1,4,5,8-naphthalene tetracarboxylic dianhydride and Copper-phtalocyanine on Ag(111), is…
By combining complementary optical techniques, photoluminescence and time-resolved excited state absorption, we achieve a comprehensive picture of the relaxation processes in the organic/inorganic hybrid system SP6/ZnO. We identify two…
Moir\'e materials offer a versatile platform for engineering excitons with unprecedented control, promising next-generation optoelectronic applications. While continuum models are widely used to study moir\'e excitons due to their…
A study is presented of the electronic band structure and optical absorption spectrum of monolayer WSe$_2$ using an all-electron quasiparticle self-consistent $GW$ approach, QS$G\hat W$, in which the screened Coulomb interaction $\hat W$ is…