First-Principles Study of Ferroelastic Twins in Halide Perovskites.

  title={First-Principles Study of Ferroelastic Twins in Halide Perovskites.},
  author={Andrew R. Warwick and Jorge {\'I}{\~n}iguez and Peter D Haynes and Nicholas C. Bristowe},
  journal={The journal of physical chemistry letters},
  volume={10 6},
We present an ab initio simulation of 90° ferroelastic twins that were recently observed in methylammonium lead iodide. 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… 
13 Citations
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