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arXiv · 2503.13417

Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors

Alexander Steinhoff·Frank Jahnke·Matthias Florian
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Abstract

Marrying the predictive power of ab initio calculations with many-body effects remains a challenging task in two-dimensional (2d) materials, where efficient carrier-carrier interaction challenges established approximation schemes. In particular, understanding exciton-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 via projection on Wannier orbitals. The framework is applied to study the impact of carrier-phonon correlations on optical spectra and coupled nonequilibrium carrier-phonon kinetics in monolayer MoSe$_2$. We find that non-Markovian effects and dynamical buildup of quasi-particles are only properly described if correlations at least on the two-phonon level are included. Our studies open a perspective to advance the material-realistic description of nonequilibrium physics in 2d nanostructures to new many-body realms.

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Alexander Steinhoff, Frank Jahnke, Matthias Florian. 2025-03-17. Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors. https://doi.org/10.1103/5bjq-vmvj

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