Related papers: Real-Space Quantification of Exciton Localization …
Excitons, the correlated electron-hole pairs governing optical and transport properties in organic semiconductors, have long resisted direct experimental access to their full quantum-mechanical wave functions. Here, we use femtosecond…
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…
In this study, we investigate excitonic properties of epitaxially grown WS2, which is of particular interest for various applications due to its potential for upscaling to wafer sized structures. Understanding the effect of the dielectric…
Atomically thin two-dimensional crystals have revolutionized materials science. In particular, monolayer transition metal dichalcogenides promise novel optoelectronic applications, due to their direct energy gaps in the optical range. Their…
We present an alternative methodology for calculating the quasi-particle energy, energy loss, and optical spectra of a molecule deposited on graphene or a metallic substrate. To test the accuracy of the method it is first applied to the…
Computing electron-defect (e-d) interactions from first principles has remained impractical due to computational cost. Here we develop an interpolation scheme based on maximally localized Wannier functions (WFs) to efficiently compute e-d…
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…
One of the challenges of excitonic materials is the accurate determination of the exciton binding energy and bandgap. The difficulty arises from the overlap of the discrete and continuous excitonic absorption at the band edge. Many…
Excitons are bosonic quasiparticles with a variety of applications in optoelectronics, photosyn thesis, and dissipationless informatics, and their lifetime can become sufficiently long to form a quantum condensate. While exciton…
Monolayer transition-metal dichalcogenides (TMDs) provide a platform for realizing Wigner crystals and enable their detection via exciton spectroscopy. We develop a microscopic theoretical model for excitons interacting with the localized…
The Wannier localization problem in quantum physics is mathematically analogous to finding a localized representation of a subspace corresponding to a nonlinear eigenvalue problem. While Wannier localization is well understood for…
Nonlinear wave-mixing in solids with ultrafast x-rays can provide new insight into complex electronic dynamics of materials. Here, tabletop-based attosecond noncollinear four-wave mixing (FWM) spectroscopy using one extreme ultraviolet…
In this work we present a new procedure to compute optical spectra including excitonic effects and approximated quasiparticle corrections with reduced computational effort. The excitonic effects on optical spectra are included by solving…
We show how to compute the magnetooptical functions (absorption, reflection, and transmission) when Rydberg Exciton-Polaritons appear, including the effect of the coherence between the electron-hole pair and the electromagnetic field, and…
The trapping of excitons in a semiconductor quantum well due to a circular symmetric nonhomogeneous magnetic field is studied. The effect of the spin state of the exciton on its trapping energy is analyzed, and the importance of the…
Resonance dielectric response of excitons is studied for the high-quality GaAs/InGaAs heterostructures with wide asymmetric quantum wells (QWs). To highlight effects of the QW asymmetry, we have grown and studied several heterostructures…
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.…
Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…
When two bodies get into contact, only a small portion of the apparent area is actually involved in producing contact and friction forces, because of the surface roughnesses. It is therefore crucial to accurately describe the morphology of…
Entanglement of excitons holds great promise for the future of quantum computing, which would use individual molecular dyes as building blocks of their circuitry. Even though entangled excitonic eigenstates emerging in coupled molecular…