# First principles study of ferroelastic twins in halide perovskites

## TL;DR

This study uses ab initio simulations to analyze ferroelastic twin walls in methyl ammonium lead iodide, revealing their potential to enhance charge separation and exhibit in-plane polarization, which could improve photovoltaic performance.

## Contribution

It provides the first detailed ab initio analysis of ferroelastic twins in halide perovskites, highlighting their electronic and polar properties relevant to solar cell applications.

## Key findings

- Twin walls act as electron or hole sinks.
- Walls exhibit significant in-plane polarization (~6 μC/cm²).
- Potential for photoferroic effects and improved photocurrent pathways.

## Abstract

We present an ab initio simulation of $90^{\circ}$ ferroelastic twins that were recently observed in methyl ammonium lead iodide. There are two inequivalent types of $90^{\circ}$ walls that we calculate to act as either electron or hole sinks which suggests a possible route to enhancing charge carrier separation in photovoltaic devices. Despite separating non-polar domains, we show these walls to have a substantial in-plane polarisation of $\sim 6 \phantom{|} \mu \text{C}\phantom{|}\text{cm}^{-2}$, due in part to flexoelectricity. We suggest this in turn could allow for the photoferroic effect and create efficient pathways for photocurrents within the wall.