# Halide diffusion in mixed-halide perovskites and heterojunctions

Source: [Halide diffusion in mixed-halide perovskites and heterojunctions](<https://www.sota2.com/research/paper/696dba6fe25ad2fa9d1ecc54>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2026-04-28T05:00:04.744Z

Authors: Viren Tyagi, Mike Pols, Geert Brocks, Shuxia Tao

Published: 2026-01-16T18:34:29.000Z

## Abstract

Migration of halide defects guides ion transport in metal halide perovskites and controls the kinetics of halide mixing and phase separation. We study the diffusion of halide vacancies and interstitials in \\ce{CsPb(I\_{x}Br\_{1-x})\_{3}} and \\ce{CsPbI\_{3}}/\\ce{CsPbBr\_{3}} heterojunctions by molecular dynamics simulations using neural network potentials trained on density functional theory calculations. We observe enhanced diffusion of both vacancies and interstitials in the mixed halide compounds compared to the single halide ones, as well as a difference in mobility between Br and I ions in the mixed compound. Diffusion across heterojunctions is governed by the interface structure, where a Br-rich interface blocks migration of vacancies in particular, but an I-rich interface is permeable.

## Recorded benchmark results

A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage.

## Original sources and implementation

[Original paper](<https://arxiv.org/abs/2601.11503>)

[PDF](<https://arxiv.org/pdf/2601.11503.pdf>)