Project: DECONVOLVES - Determining watEr COntact aNgle on eVOLving peroVskitEs Surfaces

Prace Call: 17th
ID: 2018184466, Leader: Alessandro Mattoni
Affiliation: Consiglio Nazionale delle Ricerche, IT
Research Field: Chemical Sciences and Materials
Collaborators: Giacomo Giorgi Università di Perugia IT , Alessio Filippetti Università di Cagliari IT , Claudia Caddeo Consiglio Nazionale delle Ricerche IT , David Dell'Angelo Consiglio Nazionale delle Ricerche IT
Resource Awarded: 33 Mil. core hours on Marconi - KNL

Abstract

Understanding the interaction of water with the surface of lead-halide perovskites is the key towards the practical exploitation of these materials in solar cells; the experimental results on water contact angle obtained so far, in absence of a true atomic scale knowledge of the microstructure evolution, appear to be contradictory and time- depending, reporting an apparent hydrophobic behavior for a material that is instead expected to be highly hydrophilic. The objective of the DECONVOLVES project is to determine by parallel-replica large-scale molecular dynamics the contact angle of water on degradable hybrid perovskite surfaces. The classical modeling of the evolving water/perovskite system will be combined to ab initio electronic structure calculations and developed in synergy with experiments, with the aim of establishing a grounded protocol for the study of contact angle on evolving substrates.