Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors
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| Format: | Preprint |
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2025
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| _version_ | 1866912594738020352 |
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| author | Steinhoff, Alexander Jahnke, Frank Florian, Matthias |
| author_facet | Steinhoff, Alexander Jahnke, Frank Florian, Matthias |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2503_13417 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors Steinhoff, Alexander Jahnke, Frank Florian, Matthias Mesoscale and Nanoscale Physics 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. |
| title | Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors |
| topic | Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2503.13417 |