Related papers: Maximally-Localized Exciton Wannier Functions for …
Observation of interlayer, charge-transfer (CT) excitons in van der Waals heterostructures (vdWHs) based on 2D-2D systems has been well investigated. While conceptually interesting, these charge transfer excitons are highly delocalized and…
We report a $k$-point extension of the second-order co-iterative augmented Hessian (CIAH) algorithm, termed $k$-CIAH, for Pipek-Mezey (PM) localization of Wannier functions (WFs). By exploiting an efficient evaluation of the Hessian-vector…
We propose a state of excitonic solid for double layer two dimensional electron hole systems in transition metal dicalcogenides stacked on opposite sides of thin layers of BN. Properties of the exciton lattice such as its Lindemann ratio…
Atomically sharp 2D in-plane heterostructures with nanoscale interfaces provide a powerful platform for tailoring optical and electrical properties at the nanoscale, enabling novel device engineering and the exploration of new physical…
Owing to both electronic and dielectric confinement effects, two-dimensional organic-inorganic hybrid perovskites sustain strongly bound excitons at room temperature. Here, we demonstrate that there are non-negligible contributions to the…
We investigate the moir\'e band structures and the strong correlation effects in twisted bilayer MoTe$_2$ for a wide range of twist angles, employing a combination of various techniques. Using large-scale first principles calculations, we…
A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…
Symmetric electron-hole bilayer systems have been studied at zero temperature using the diffusion quantum Monte Carlo method. A flexible trial wave function is used that can describe fluid, excitonic and biexcitonic phases. We calculate…
Moir\'e exciton features tunable Dirac dispersion and spatially dependent optical selection rules. With the long lifetime due to its interlayer nature, it is promising to realize a Bose-Einstein condensation of moir\'e excitons. Here we…
Moir\'e superlattices in twisted van der Waals materials constitute a promising platform for engineering electronic and optical properties. However, a major obstacle to fully understanding these systems and harnessing their potential is the…
We construct numerical basis function sets on a lattice, whose spatial extension is scalable from single lattice sites to the continuum limit. They allow us to compute small and large bound states with comparable, moderate effort. Adopting…
Coupled states of semiconductor quantum well (QW) excitons and photons in a two dimensional (2D) periodic lattice of microcavities are analyzed theoretically, revealing allowed bands and forbidden gaps in the energy spectrum of exciton…
In recent years the physics of two-dimensional semiconductors was revived by the discovery of the class of transition metal dichalcogenides. In these systems excitons dominate the optical response in the visible range and open many…
Harnessing the optoelectronic response of organic semiconductors requires a thorough understanding of the fundamental light-matter interaction that is dominated by the excitation of correlated electron-hole pairs, i.e. excitons. The nature…
We present a theory of bilayer two-dimensional electron systems that host a spatially indirect exciton condensate when in thermal equilibrium. Equilibrium bilayer exciton condensates (BXCs) are expected to form when two nearby semiconductor…
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…
An ab initio approach is presented for studying the collective excitations in excitonic insulators, charge/spin density waves and superconductors. We derive the Bethe-Salpeter-Equation for the particle-hole excitations in the quasiparticle…
Tightly bound excitons in monolayer semiconductors represent a versatile platform to study two-dimensional propagation of neutral quasiparticles. Their intrinsic properties, however, can be severely obscured by spatial energy fluctuations…
An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method is used to perform all-electron calculations on the ground…
The exciton-exciton interaction is investigated for quasi-two-dimensional quantum structures. A bosonization scheme is applied including the full spin structure. For generating the effective interaction potentials, the Hartree-Fock and…