Related papers: Time-dependent density-matrix functional theory fo…
We investigate dynamics of resonantly excited excitons in single-layers of MoSe$_2$ and WS$_2$ down to 4.5 K. To this end, we measure the delay dependence of the heterodyne four-wave mixing (FWM) amplitude induced by three, short laser…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
Recently, the celebrated Keldysh potential has been widely used to describe the Coulomb interaction of few-body complexes in monolayer transition-metal dichalcogenides. Using this potential to model charged excitons (trions), one finds a…
We present experimental and theoretical results on the high-quality single-layer MoS$_{2}$ which reveal the fine structure of charged excitons, i.e., trions. In the emission spectra we resolve and identify two trion peaks, T$_{1}$ and…
A complete understanding of a material requires both knowledge of the excited states as well as of the ground state. In particular, the low energy excitations are of utmost importance while studying the electronic, magnetic, dynamical, and…
The optical properties of atomically thin transition metal dichalcogenides (TMDCs) are dominated by Coulomb bound quasi-particles, such as excitons, trions, and biexcitons. Due to the number and density of possible states, attributing…
Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, 3D coordinate-space representation is used, and infinite-domain calculations are limited to a finite volume…
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 analyze the many-particle correlations that affect the optical properties of two-dimensional semiconductors. These correlations manifest themselves through the specific optical resonances such as excitons, trions, etc. Starting from the…
Due to the strongly nonlocal nature of $f_{xc}({\bf r},{\bf r}',\omega)$ the {\em scalar} exchange and correlation (xc) kernel of the time-dependent density-functional theory (TDDFT), the formula for Q the friction coefficient of an…
One of the most striking features of novel 2D semiconductors (e.g., transition metal dichalcogenide monolayers or phosphorene) is a strong Coulomb interaction between charge carriers resulting in large excitonic effects. In particular, this…
Excitonic effects in solids can be calculated using the Bethe-Salpeter equation (BSE) or the Casida equation of time-dependent density-functional theory (TDDFT). In both methods, the Tamm-Dancoff approximation (TDA), which decouples…
Atomically thin semiconductors can be readily integrated into a wide range of nanophotonic architectures for applications in quantum photonics and novel optoelectronic devices. We report the observation of nonlocal interactions of…
We investigate the interaction between interlayer excitons and ferroelectric domains in hBN-encapsulated 3R-MoS$_2$/MoSe$_2$ heterostructures, combining photoluminescence experiments with density functional theory and many-body Green's…
Photo-active systems are characterized by their capacity of absorbing light energy and transforming it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex systems.…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
We present a comprehensive theoretical analysis of composite excitonic states in doped transition-metal dichalcogenide monolayers. Making use of the pair distribution function, we introduce a method to include the effect of screening in the…
Strain in two-dimensional (2D) transition metal dichalcogenide (TMD) has led to localized states with exciting optical properties, in particular in view of designing one photon sources. The naturally formed of the MoS2 monolayer deposed on…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
We study theoretically the Coulomb interaction between excitons in transition metal dichalcogenide (TMD) monolayers. We calculate direct and exchange interaction for both ground and excited states of excitons. The screening of the Coulomb…