Related papers: Excitons in Phosphorene: A Semi-Analytical Perturb…
Excitonic effects due to the correlation of electrons and holes in excited states of matter dominate the optical spectra of many interesting materials. They are usually studied in the long-wavelength limit. Here we investigate excitons at…
We report about the energy and momentum resolved optical response of black phosphorus (BP) in its bulk form. Along the armchair direction of the puckered layers we find a highly dispersive mode that is trongly suppressed in the…
Non-Markovian and non-equilibrium phonon effects are believed to be key ingredients in the energy transfer in photosynthetic complexes, especially in complexes which exhibit a regime of intermediate exciton-phonon coupling. In this work, we…
We propose a new formalism and an effective computational framework to study self-trapped excitons (STE) in insulators and semiconductors from first principles. Using the many-body Bethe-Salpeter equation in combination with perturbation…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
We present a fully atomistic approach to exciton-phonon coupling in semiconductor quantum dots that bridges microscopic electronic-structure calculations with non-Markovian open-quantum-system dynamics. On the example of an InAsP quantum…
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…
The formation and disassociation of excitons plays a crucial role in any photovoltaic or photocatalytic application. However, excitonic effects are seldom considered in materials discovery studies due to the monumental computational cost…
We develop a formalism and a computational method to study polarons in insulators and semi-conductors from first principles. Unlike in standard calculations requiring large supercells, we solve a secular equation involving phonons and…
Creating superior lanthanide-activated inorganic phosphors is pivotal for advancing energy-efficient LED lighting and backlit flat panel displays. The most fundamental property these luminescent materials must possess is effective…
Understanding the processes governing the dissociation of excitons to free charge carriers in semiconductors and insulators is of central importance for photovoltaic applications. Dyson's $\mathcal{S}$-matrix formalism provides a framework…
Excitons -- elementary excitations formed by bound electron-hole pairs -- govern the optical properties and excited-state dynamics of materials. In two-dimensions (2D), excitons are theoretically predicted to have a linear energy-momentum…
Nonlinear optical phenomena are widely used for the study of semiconductor materials. The paper presents an overview of experimental and theoretical studies of excitons by the method of optical second and third harmonics generation in…
Exciton-polaritons in semiconductor microcavities have advanced to become a model system for studying dynamical Bose-Einstein condensation, macroscopic coherence, many-body effects, nonclassical states of light and matter, and possibly…
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…
We study the behavior of exciton polaritons in an optical microcavity with an embedded semiconductor quantum well. We use two-component exciton-photon approach formulated in terms of path integral formalism. In order to describe spatial…
Exciton polaritons in two-dimensional semiconductors inside microcavities are powerful platforms to explore hybrid light-matter quantum systems. Here, we study a macroscopic coherent population of the lowest energy state of…
We study the energies and optical spectra of excitons in twisted bilayers of anisotropic van der Waals semiconductors exhibiting moir\'e patterns, taking phosphorene as a case study. Following the electronic Hamiltonian introduced by us in…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
Solar energy conversion to produce electricity using photovoltaics is an emerging area in alternative energy research. Herein, we report on the basis of density functional calculations, phosphorene/AsP heterostructure could be a promising…