Title: Effect of the chemical composition and dimensionality of halide perovskites for photovoltaic applications on their basic properties: Insights from theory

Abstract

The chemical compositions and dimensionality (3D (bulk), 2D (surfaces, interfaces, thinfilms) and 0D (nanorod)) of materials for photovoltaic applications strongly influence the performances of solar cells. Their impact concerns mainly the electronic properties and the domains and surfaces stabilities of the different compounds. In the photovoltaic domain, hybrid halides perovskites have displayed dramatic advances; but their instabilities against light, heat, and moisture remains a technological lock for their commercial development. This presentation aims to illustrate the ability of the atomic based on first-principles approaches to describe electronic, structural and dynamical properties of halide perovskites. It mainly focuses on the influence of their dimensionality on their basic properties and on the simulation of the insertion and adsorption of H2O, CO, CO2 and O2 in the bulk materials and on various surfaces of different halides perovskites. These different data were interpreted in terms of electronic charge population analysis, band gap evolution, vibration spectra, and, insertion and adsorption energies.