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.
Philippe Baranek is researcher in the research and development division of Electricité de France (EDF). He received the PhD degree in 1998 from the University of Sciences and Technologies of Lille, France. His research focus on the atomic modelling of the structural, electronic, dynamic and dielectric bulk and interfaces properties of materials for the production and storage of electricity. Currently, his activities are mainly dedicated to the photovoltaic applications.
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