Layer Edge States Stabilized by Internal Electric Fields in Two-dimensional Hybrid Perovskites

TL;DR

This study reveals that internal electric fields from organic cation polarization stabilize layer edge states in 2D hybrid perovskites, explaining their origin and aiding future optoelectronic device design.

Contribution

First principles calculations show that internal electric fields due to organic cation polarization stabilize edge states in 2D hybrid perovskites, providing a simple physical explanation.

Findings

Layer edge states are stabilized by internal electric fields.

Edge states facilitate efficient electron-hole dissociation.

The findings enable targeted design of optoelectronic devices.

Abstract

Two-dimensional (2D) organic-inorganic hybrid perovskites have been intensively explored for recent years, due to their tunable band gaps and exciton binding energies, and increased stability with respect to three-dimensional (3D) hybrid perovskites. There were fascinating experimental observations suggesting the existence of localized edge states in 2D hybrid perovskites which facilitate extremely efficient electron-hole dissociation and long carrier lifetimes. The observations and explanations of the edge states are not quite converging implying that there can be multiple origins for the edge state formation. Using first principles calculations, we demonstrate that layer edge states are stabilized by internal electric fields created by polarized molecular alignment of organic cations in 2D hybrid perovskites when they are two layers or thicker. Our study gives a simple physical explanation of the edge state formation, and it will pave the way for designing and manipulating layer edge states for optoelectronic applications.