Theory of hydrogen migration in organic-inorganic halide perovskites.

ABSTRACT: Solar cells based on organic-inorganic halide perovskites have recently been proven to be remarkably efficient. However, they exhibit hysteresis in their current-voltage curves, and their stability in the presence of water is problematic. Both issues are possibly related to a diffusion of defects in the perovskite material. By using first-principles calculations based on density functional theory, we study the properties of an important defect in hybrid perovskites-interstitial hydrogen. We show that differently charged defects occupy different crystal sites, which may allow for ionization-enhanced defect migration following the Bourgoin-Corbett mechanism. Our analysis highlights the structural flexibility of organic-inorganic perovskites: successive iodide displacements, combined with hyd

SUBMITTER: Egger DA 

PROVIDER: S-EPMC4643191 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature