相关论文: A meta-generalized gradient approximation-based ti…
We present a computational approach for exciton calculations in two-dimensional (2D) materials within the Bethe-Salpeter equation (BSE) framework, employing an atomistic description with point-like orbitals. Unlike widespread efficient…
Monolayer transition-metal dichalcogenides are direct gap semiconductors with great promise for optoelectronic devices. Although spatial correlation of electrons and holes plays a key role, there is little experimental information on such…
Screening due to surrounding dielectric medium reshapes the electron-hole interaction potential and plays a pivotal role in deciding the binding energies of strongly bound exciton complexes in quantum confined monolayers of transition metal…
Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…
Time-dependent density functional theory (TDDFT) has been applied to the calculation of absorption spectra for two-dimensional atomic layer materials. We reveal that the character of the first bright exciton state of bi-layer hexagonal…
Biased bilayer graphene (BBG) is a variable band gap semiconductor, with a strongly field-dependent band gap of up to $300 \, \text{meV}$, making it of particular interest for graphene-based nano-electronic and -photonic devices. The…
In this work, we present a mathematical model for the Wannier-Mott exciton in monolayers of transition metal dichalcogenides such as $WS_2$, $WSe_2$, $MoS_2$, $MoSe_2$ that estimates the radiation lifetime in the effective mass…
A major obstacle for computing optical spectra of solids is the lack of reliable approximations for capturing excitonic effects within time-dependent density-functional theory. We show that the trustful prediction of strongly bound…
We propose a straightforward and highly accurate method for extracting material parameters such as screening length, bandgap energy, exciton reduced mass, and the dielectric constant of the surrounding medium from experimental…
We calculate the binding energy, transition energies, oscillator strength, and absorption coefficient of indirect excitons in transition metal dichalcogenide (TMDC) double layers separated by an integer number of hexagonal boron nitride…
In semiconductor physics, many essential optoelectronic material parameters can be experimentally revealed via optical spectroscopy in sufficiently large magnetic fields. For monolayer transition-metal dichalcogenide semiconductors, this…
It is well-known that exciton effects are determinant to understand the optical absorption spectrum of low-dimensional materials. However, the role of excitons in nonlinear optical responses has been much less investigated at an…
The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy optical spectra of insulating crystals - even when excitonic effects are important. However, due to high computational costs it is only possible to include…
To fully explore exciton-based applications and improve their performance, it is essential to understand the exciton behavior in anisotropic materials. Here, we investigate the optical properties of anisotropic excitons in GeS encapsulated…
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…
The $\vartheta$-MGGA class of density functionals is formally reformulated as Hessian-level meta-generalized gradient approximations (HL-MGGAs). In contrast to standard meta-GGAs that rely on the orbital-dependent kinetic-energy density or…
Binding energy calculation in two-dimensional (2D) materials is crucial in determining their electronic and optical properties pertaining to enhanced Coulomb interactions between charge carriers due to quantum confinement and reduced…
Solving the Bethe-Salpeter equation (BSE) for the optical polarization functions is a first principles means to model optical properties of materials including excitonic effects. One almost ubiquitously used approximation neglects the…
Excitons, namely neutral excitations in a system of electrons arising from the electron-hole interaction, are often essential to explain optical measurements in materials. They are governed by the Bethe-Salpeter equation, which can be cast…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) exhibit novel electrical and optical properties and are emerging as a new platform for exploring 2D semiconductor physics. Reduced screening in 2D results in dramatically enhanced…