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Analysis of real-space transport channels for electrons and holes in halide perovskites

Frederik Vonhoff1, Maximilian J. Schilcher1, David R. Reichman2, and David A. Egger1,3,*

  • *Contact author: david.egger@tum.de
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Phys. Rev. Materials 9, 094601 – Published 2 September, 2025

DOI: https://doi.org/10.1103/c4v6-kf43

Abstract

Predicting and explaining charge carrier transport in halide perovskites is a formidable challenge because of the unusual vibrational and electron-phonon coupling properties of these materials. This study explores charge carrier transport in two prototypical halide perovskite materials, methylammonium lead tribromide (MAPbBr3) and methylammonium lead triiodide (MAPbI3), using a dynamic disorder model. Focusing on the role of real-space transport channels, we analyze temporal orbital occupations to assess the impact of material-specific on-site energy levels and spin-orbit coupling (SOC) strengths. Our findings reveal that both on-site energies and SOC magnitude significantly influence the orbital occupation dynamics, thereby affecting charge dispersal and carrier mobility. In particular, energy gaps across on-site levels and the halide SOC strength govern the filling of transport channels over time. This leads us to identify the ppπ channel as a critical bottleneck for charge transport and to provide insights into the differences between electron and hole transport across the two materials.

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Phys. Rev. Materials 9, 094601– Published 2 September, 2025
  • Received 26 May 2025
  • Accepted 29 July 2025
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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