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Article Dans Une Revue Journal of Physical Chemistry Letters Année : 2021

Phonon-Limited Mobility and Electron-Phonon Coupling in Lead-Free Halide Double Perovskites

Résumé

Lead-free halide double perovskites have attracted considerable attention as complements to lead-based halide perovskites in a range of optoelectronic applications. Experiments on Cs(2)AgBiBr(6) indicate carrier mobilities in the range of 0.3-11 cm(2)/(V s) at room temperature, considerably lower than in lead-based perovskites. The origin of low mobilities is currently unclear, calling for an atomic-scale investigation. We report state-of-the-art ab initio calculations of the phonon-limited mobility of charge carriers in lead-free halide double perovskites Cs(2)AgBiX(6) (X = Br, Cl). For Cs(2)AgBiBr(6), we obtain room-temperature electron and hole mobilities of 17 and 14 cm(2)/(V s), respectively, in line with experiments. We demonstrate that the cause for the lower mobility of this compound, compared to CH(3)NH(3)PbI(3), resides in the heavier carrier effective masses. A mode-resolved analysis of scattering rates reveals the predominance of Fröhlich electron-phonon scattering, similar to lead-based perovskites. Our results indicate that, to increase the mobility of lead-free perovskites, it is necessary to reduce the effective masses, for example by cation engineering.
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hal-03247358 , version 1 (23-05-2023)

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Joshua Leveillee, George Volonakis, Feliciano Giustino. Phonon-Limited Mobility and Electron-Phonon Coupling in Lead-Free Halide Double Perovskites. Journal of Physical Chemistry Letters, 2021, 12 (18), pp.4474-4482. ⟨10.1021/acs.jpclett.1c00841⟩. ⟨hal-03247358⟩
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