First-Principles Study of Ferroelastic Twins in Halide Perovskites [* Cross-Reference *]

There are two inequivalent types of 90° walls that we calculate to act as either electron or hole sinks, which leads us to propose a mechanism for enhancing charge carrier separation in photovoltaic devices. Despite separating nonpolar domains, we show these walls to have a substantial in-plane polarization of ∼6 μC 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. ***This entry has been automatically imported via Infodoc(ASO) CSV by LIST harvest scripts. Please refer to doi.org/10.1021/acs.jpclett.9b00202 for the original and latest version of the dataset and data downloads***