Rearrangement collision theory of phonon-driven exciton dissociation
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866914806955507712 |
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| author | Coveney, Christopher J. N. Haber, Jonah B. Alvertis, Antonios M. Neaton, Jeffrey B. Filip, Marina R. |
| author_facet | Coveney, Christopher J. N. Haber, Jonah B. Alvertis, Antonios M. Neaton, Jeffrey B. Filip, Marina R. |
| contents | 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 for computing scattering rates between quasiparticle states derived from the same underlying Hamiltonian, often reducing to familiar Fermi's golden rule like expressions at first order. By presenting a rigorous formalism for multi-channel scattering, we extend this approach to describe scattering between composite quasiparticles and in particular, the process of exciton dissociation mediated by the electron-phonon interaction. Subsequently, we derive rigorous expressions for the exciton dissociation rate, a key quantity of interest in optoelectronic materials, which enforce correct energy conservation and may be readily used in ab initio calculations. We apply our formalism to a three-dimensional model system to compare temperature-dependent exciton rates obtained for different scattering channels. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_13525 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Rearrangement collision theory of phonon-driven exciton dissociation Coveney, Christopher J. N. Haber, Jonah B. Alvertis, Antonios M. Neaton, Jeffrey B. Filip, Marina R. Materials Science 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 for computing scattering rates between quasiparticle states derived from the same underlying Hamiltonian, often reducing to familiar Fermi's golden rule like expressions at first order. By presenting a rigorous formalism for multi-channel scattering, we extend this approach to describe scattering between composite quasiparticles and in particular, the process of exciton dissociation mediated by the electron-phonon interaction. Subsequently, we derive rigorous expressions for the exciton dissociation rate, a key quantity of interest in optoelectronic materials, which enforce correct energy conservation and may be readily used in ab initio calculations. We apply our formalism to a three-dimensional model system to compare temperature-dependent exciton rates obtained for different scattering channels. |
| title | Rearrangement collision theory of phonon-driven exciton dissociation |
| topic | Materials Science |
| url | https://arxiv.org/abs/2405.13525 |