Samuel Poncé^1*, Martin Schlipf¹, Feliciano Giustino^1,2

1 Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom

2 Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States

* Corresponding authors emails: samuel.pon@gmail.com

DOI10.24435/materialscloud:t0-kw [version v1]

Publication date: Aug 19, 2021

How to cite this record

Samuel Poncé, Martin Schlipf, Feliciano Giustino, Origin of low carrier mobilities in halide perovskites, Materials Cloud Archive 2021.135 (2021), doi: 10.24435/materialscloud:t0-kw.

Description

Halide perovskites constitute a new class of semiconductors that hold promise for low-cost solar cells and optoelectronics. One key property of these materials is the electron mobility, which determines the average electron speed due to a driving electric field. Here we elucidate the atomic-scale mechanisms and theoretical limits of carrier mobilities in halide perovskites by performing a comparative analysis of the archetypal compound CH₃NH₃PbI₃, its inorganic counterpart CsPbI₃, and a classic semiconductor for light-emitting diodes, wurtzite GaN, using cutting-edge many-body ab initio calculations. We demonstrate that low-energy longitudinal-optical phonons associated with fluctuations of the Pb−I bonds ultimately limit the mobility to 80 cm² /(V s) at room temperature. By extending our analysis to a broad class of compounds, we identify a universal scaling law for the carrier mobility in halide perovskites, and we establish the design principles to realize high-mobility materials.

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Keywords

first principles electron-phonon coupling ab initio mobility carrier transport perovskites halide perovskites MAPbI3 CsPbI3 GaN PRACE