Quantum-classical study of charge transport in organic semiconductors with multiple low-frequency vibrational modes
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arXiv
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| Hauptverfasser: | , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866910106444103680 |
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| author | Tanasković, Darko Makrushin, Maksim Mitrić, Petar |
| author_facet | Tanasković, Darko Makrushin, Maksim Mitrić, Petar |
| contents | Building on the recent success of a quantum-classical method for computing transport properties in the Holstein model with a single phonon mode [P. Mitrić et al., Phys. Rev. B ${\bf 111}$, L161105 (2025)], we now assess its reliability in more realistic scenarios involving multiple phonon modes in the Holstein model, as well as single- and multi-mode Peierls models. For parameters relevant to the prototypical organic semiconductor rubrene, we compute the frequency-dependent charge mobility and find excellent agreement with results from the state-of-the-art hierarchical equations of motion method. These results show that the method, previously validated only for the single-mode Holstein model, preserves quantitative accuracy in substantially more complex and material-relevant regimes. Our microscopic approach complements the phenomenological transient-localization theory and is readily applicable to realistic electron-phonon Hamiltonians. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_11981 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quantum-classical study of charge transport in organic semiconductors with multiple low-frequency vibrational modes Tanasković, Darko Makrushin, Maksim Mitrić, Petar Strongly Correlated Electrons Building on the recent success of a quantum-classical method for computing transport properties in the Holstein model with a single phonon mode [P. Mitrić et al., Phys. Rev. B ${\bf 111}$, L161105 (2025)], we now assess its reliability in more realistic scenarios involving multiple phonon modes in the Holstein model, as well as single- and multi-mode Peierls models. For parameters relevant to the prototypical organic semiconductor rubrene, we compute the frequency-dependent charge mobility and find excellent agreement with results from the state-of-the-art hierarchical equations of motion method. These results show that the method, previously validated only for the single-mode Holstein model, preserves quantitative accuracy in substantially more complex and material-relevant regimes. Our microscopic approach complements the phenomenological transient-localization theory and is readily applicable to realistic electron-phonon Hamiltonians. |
| title | Quantum-classical study of charge transport in organic semiconductors with multiple low-frequency vibrational modes |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2511.11981 |