High-precision Quantum Monte-Carlo study of charge transport in a lattice model of molecular organic semiconductors
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866912495455698944 |
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| author | Buividovich, Pavel Ostmeyer, Johann Troisi, Alessandro |
| author_facet | Buividovich, Pavel Ostmeyer, Johann Troisi, Alessandro |
| contents | We use first-principle Quantum Monte-Carlo (QMC) simulations and numerical exact diagonalization to analyze the low-frequency charge carrier mobility within a simple tight-binding model of molecular organic semiconductors on a two-dimensional triangular lattice. These compounds feature transient localization, an unusual charge transport mechanism driven by dynamical disorder. The challenges of studying the transient localization of charge carriers in the low-frequency/long-time limit from first principles are discussed. We demonstrate that a combination of high-precision QMC data with prior estimates of frequency-dependent charge carrier mobility based on the static disorder approximation for phonon fields allows for improved estimates of mobility in the low-frequency limit. We also point out that a simple relaxation time approximation for charge mobility in organic semiconductors is not consistent with the QMC data. Physical similarities with charge transport in quark-gluon plasma are highlighted. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2411_17460 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | High-precision Quantum Monte-Carlo study of charge transport in a lattice model of molecular organic semiconductors Buividovich, Pavel Ostmeyer, Johann Troisi, Alessandro Materials Science Mesoscale and Nanoscale Physics Strongly Correlated Electrons High Energy Physics - Lattice We use first-principle Quantum Monte-Carlo (QMC) simulations and numerical exact diagonalization to analyze the low-frequency charge carrier mobility within a simple tight-binding model of molecular organic semiconductors on a two-dimensional triangular lattice. These compounds feature transient localization, an unusual charge transport mechanism driven by dynamical disorder. The challenges of studying the transient localization of charge carriers in the low-frequency/long-time limit from first principles are discussed. We demonstrate that a combination of high-precision QMC data with prior estimates of frequency-dependent charge carrier mobility based on the static disorder approximation for phonon fields allows for improved estimates of mobility in the low-frequency limit. We also point out that a simple relaxation time approximation for charge mobility in organic semiconductors is not consistent with the QMC data. Physical similarities with charge transport in quark-gluon plasma are highlighted. |
| title | High-precision Quantum Monte-Carlo study of charge transport in a lattice model of molecular organic semiconductors |
| topic | Materials Science Mesoscale and Nanoscale Physics Strongly Correlated Electrons High Energy Physics - Lattice |
| url | https://arxiv.org/abs/2411.17460 |