4 papers · 1 filter
An efficient approach to electron-phonon coupling calculations of heterostructures within an all-electron framework
Ignacio Gonzalez Oliva, Sebastian Tillack, Fabio Caruso +2
A major challenge in calculating electron-phonon coupling at interfaces from first principles is the prohibitive computational cost due to the large supercells involved. Here, we p…
An exciting approach to theoretical spectroscopy
Martí Raya-Moreno, Alexander Buccheri, Noah Alexy Dasch +27
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a var…
Impact of electron-phonon interaction on the electronic structure of interfaces between organic molecules and a MoS monolayer
Ignacio Gonzalez Oliva, Sebastian Tillack, Fabio Caruso +2
By means of first-principles calculations, we investigate the role of electron-phonon interaction in the electronic structure of hybrid interfaces, formed by MoS and monolayers…
Phonon-mediated renormalization of exciton energies and absorption spectra in polar semiconductors
Maximilian Schebek, Pasquale Pavone, Claudia Draxl +1
We investigate the influence of vibrational screening on the excitonic and optical properties of solids based on first-principles electronic-structure calculations. We solve the Be…