Regensburg 2025 – scientific programme

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SYIS: Symposium Progress and Challenges in Modelling Electron-Phonon Interaction in Solids

SYIS 1: Progress and Challenges in Modelling Electron-Phonon Interaction in Solids

SYIS 1.4: Invited Talk

Tuesday, March 18, 2025, 11:15–11:45, H1

Wannier-Function-Based First-principle Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors — •Alexander Steinhoff¹, Matthias Florian², and Frank Jahnke¹ — ¹Institut für Theoretische Physik, Universität Bremen, Bremen, Germany — ²Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor, USA

Marrying the predictive power of ab initio calculations with many-body effects of ever increasing complexity remains a challenging task. In particular, for van der Waals materials, understanding carrier-phonon interaction from first principles is a field of growing interest. Here, we present a many-body theory for coupled free-carrier, exciton, phonon and photon dynamics based on carrier-carrier and carrier-phonon interaction matrix elements obtained from first principles via projection on Wannier orbitals. We demonstrate the impact of carrier-two-phonon scattering processes on optical spectra and coupled nonequilibrium carrier-phonon kinetics in monolayer MoSe₂. Our studies open a perspective to advance the material-realistic description of nonequilibrium physics in two- dimensional nanostructures to new many-body levels.

Keywords: two-dimensional semiconductors; excitons; quantum kinetics