Papers › Calculating polaron mobility in halide perovskites
Calculating polaron mobility in halide perovskites
Jarvist Moore Frost
The archive published only this paper's code-link row. Authors, date and abstract are from arXiv's metadata (CC0), read from the Kaggle arXiv metadata snapshot of 2026-09-12 where its title matched the archive's; the title is the archive's.
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.
Code
Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.
Code Syntology ran Syntology
Not run by Syntology. Nothing on this page verifies that the listed code works.
Results from the paper archive 2025-07-28
No leaderboard rows for this paper in the archive.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections