Theoretical investigation of chiral molecules in the physicochemical properties of hybrid perovskites

Abstract

Perovskites, materials with main chemical formula ABX3 where A are cations of organic molecules and/or metalic cations (e.g. Cs+), B are transition metals with 2+ oxidation state, and X are halides, attract great interest for the application in photovoltaic devices due to low synthesis costs and high power conversion energy (PCE), exceeding 25 percent. Although perovskites have been widely studied with experimental and theoretical techniques, a specific class of these materials with chiral organic cations are in a great ascension due the improvement on optical properties with light polarization through the organic molecule and lattice distortions or atom interactions on the unit cell that can have consequences on structural, energetic and electronic properties that, using theoretical calculations, the understanding of these properties can be improved. Therefore, to contribute to this effort, we will use Density Functional Theory calculations to study structural, energetic and electronic properties of chiral hybrid perovskites. The characterization of these materials aims to obtain a deeper atomistic understanding of their properties and identify potential applications in solar cells. (AU)