{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/calculating-polaron-mobility-in-halide","title":"Calculating polaron mobility in halide perovskites","arxiv_id":"1704.05404","date":"2017-04-18","proceeding":null,"authors":["Jarvist Moore Frost"],"abstract":"Lead halide perovskite semiconductors are soft, polar, materials. The strong driving force for polaron formation (the dielectric electron-phonon coupling) is balanced by the light band effective-masses, leading to a strongly-interacting large-polaron. A first-principles prediction of mobility would help understand the fundamental mobility limits. Theories of mobility need to consider the polaron (rather than free-carrier) state due to the strong interactions. In this material we expect that at room temperature polar-optical phonon mode scattering will dominate, and so limit mobility. We calculate the temperature-dependent polaron mobility of hybrid halide perovskites by variationally solving the Feynman polaron model with the finite-temperature free-energies of \\=Osaka. This model considers a simplified effective-mass band-structure interacting with a continuum dielectric of characteristic response frequency. We parametrise the model fully from electronic-structure calculations. In methylammonium lead iodide at 300 K we predict electron and hole mobilities of 133 and 94 cm^2/V/s respectively. These are in acceptable agreement with single-crystal measurements, suggesting that the intrinsic limit of the polaron charge carrier state has been reached. Repercussions for hot-electron photo-excited states are discussed. As well as mobility, the model also exposes the dynamic structure of the polaron. This can be used to interpret impedance measurements of the charge-carrier state. We provide the phonon-drag mass-renormalisation, and scattering time constants. These could be used as parameters for larger-scale device models and band-structure dependent mobility simulations.","url_abs":"http://arxiv.org/abs/1704.05404v4","url_pdf":"http://arxiv.org/pdf/1704.05404v4.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"calculating-polaron-mobility-in-halide","repo_url":"https://github.com/jarvist/PolaronMobility.jl","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null},{"paper_slug":"calculating-polaron-mobility-in-halide","repo_url":"https://github.com/UnofficialJuliaMirror/PolaronMobility.jl-a1b829d7-2a44-59aa-80d3-9ddd83901c9b","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":null},{"paper_slug":"calculating-polaron-mobility-in-halide","repo_url":"https://github.com/UnofficialJuliaMirrorSnapshots/PolaronMobility.jl-a1b829d7-2a44-59aa-80d3-9ddd83901c9b","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}