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Excitons are vital in the photophysics of materials, especially in low-dimensional systems. The conceptual and quantitative understanding of excitonic effects in nonlinear optical (NLO) processes is more challenging compared to linear ones.…
Correctly modelling the absorptive properties of dust and haze particles is of great importance for determining the abundance of solid matter within protoplanetary disks and planetary atmospheres. Rigorous analyses such as the discrete…
Future laser-interferometric gravitational wave detectors (GWDs) will potentially employ test mass mirrors from crystalline silicon and a laser wavelength of $1550\,\rm{nm}$, which corresponds to a photon energy below the silicon bandgap.…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
Despite being only a few atoms thick, single-layer two-dimensional (2D) materials display strong electron-photon interactions that could be utilized in efficient light modulators on extreme subwavelength scales. In various applications…
During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small and medium-sized molecules. At the heart of these methods is the solution…
Utilizing the excess energy of photoexcitation that is otherwise lost as thermal effects can improve the efficiency of next-generation light-harvesting devices. Multiple exciton generation (MEG) in semiconducting materials yields two or…
Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous polarization is a crucial ferroelectric property,…
We perform coherent nonlinear spectroscopy of excitons in single-layers of MoSe$_2$ and WSe$_2$ encapsulated between thin films of hexagonal boron nitride. Employing four-wave mixing microscopy we identify virtually disorder free areas,…
The Bethe-Salpeter equation (BSE) combined with the Green's function GW method has successfully transformed into a robust computational tool to describe light-matter interactions and excitation spectra for molecules, solids, and materials…
The semiconductor ReSe$_2$ is characterized by a strongly anisotropic optical absorption and is therefore promising as an optically active component in two-dimensional heterostructures. However, the underlying femtosecond dynamics of…
Using a sample of nearly 700 quasars with strong (W_0(2796)>0.8 Angstrom) MgII absorption lines detected in the Early Data Release of the SDSS, we demonstrate the feasibility of measuring the photometric properties of the absorber systems…
Two-dimensional (2D) materials have many promising applications, but their scalable production remains challenging. Herein, we develop a glue-assisted grinding exfoliation (GAGE) method in which the adhesive polymer acts as a glue to…
A self-consistent scheme for the calculations of the interacting groundstate and the near bandgap optical spectra of mono- and multilayer transition-metal-dichalcogenide systems is presented. The approach combines a dielectric model for the…
Monolayers (MLs) of MoS2 and WSe2 are 2D semiconductors with strong, direct optical transitions that are governed by tightly Coulomb bound eletron-hole pairs (excitons). The optoelectronic properties of these transition metal…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations and…
Motivated by the resurgence of electronic and optical property design in ordered fluoride and oxyfluoride compounds, we present a density functional theory (DFT) study on 19 materials with structures, ranging from simple to complex, and…
Defects in two-dimensional transition metal dichalcogenides (TMDCs) broadly affect their optical and electronic properties. Directly capturing the ultrafast processes of exciton trapping and defect-bound exciton formation is crucial for…