Predicting polaron mobility in organic semiconductors with the Feynman variational approach
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arXiv
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| Hauptverfasser: | , |
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| Format: | Preprint |
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2022
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| author | Martin, Bradley A. A. Frost, Jarvist Moore |
| author_facet | Martin, Bradley A. A. Frost, Jarvist Moore |
| contents | We extend the Feynman variational method applied to the parabolic-band Fröhlich (continuum) large polaron~\cite{Feynman1955} to a Holstein (lattice) small polaron, with a parabolic-band. This new theory shows a discrete localisation as a function of coupling strength. Having build the theory with the same quasi-particle Lagrangian as the 1955 work, we can directly use the FHIP~\cite{Feynman1962} response theory to calculate DC mobility and complex conductivity. We show that we can take matrix elements from electronic structure calculations on real materials, by modelling charge-carrier mobility in crystalline Rubrene. Good agreement is found to measurement, with a predicted mobility of $μ= 47.72$~\si{cm^2 V^{-1} s^{-1}} at $300$~\si{K}. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2207_06846 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | Predicting polaron mobility in organic semiconductors with the Feynman variational approach Martin, Bradley A. A. Frost, Jarvist Moore Materials Science We extend the Feynman variational method applied to the parabolic-band Fröhlich (continuum) large polaron~\cite{Feynman1955} to a Holstein (lattice) small polaron, with a parabolic-band. This new theory shows a discrete localisation as a function of coupling strength. Having build the theory with the same quasi-particle Lagrangian as the 1955 work, we can directly use the FHIP~\cite{Feynman1962} response theory to calculate DC mobility and complex conductivity. We show that we can take matrix elements from electronic structure calculations on real materials, by modelling charge-carrier mobility in crystalline Rubrene. Good agreement is found to measurement, with a predicted mobility of $μ= 47.72$~\si{cm^2 V^{-1} s^{-1}} at $300$~\si{K}. |
| title | Predicting polaron mobility in organic semiconductors with the Feynman variational approach |
| topic | Materials Science |
| url | https://arxiv.org/abs/2207.06846 |