CMSP Seminar - Atomistic simulations of hybrid halide perovskites: a magnifying glass to elucidate their rise in photovoltaics
Starts 21 Feb 2024 11:00
Ends 21 Feb 2024 11:00
Central European Time
Luigi Stasi Seminar Room (and via Zoom)
Hybrid organic inorganic halide perovskites (PSCs) emerged as promising materials for solar cells promoting high power conversion efficiencies (PCEs) owed, largely, to changes in preparation conditions. However, the link to the underlying processes at the atomic level is still missing. Computer simulation elucidate the atomistic mechanisms underlying these phenomena, but the processes involved are complex comprising multiple species and high activation barriers. My approach entails the development and application of theoretical and multiscale computational modeling spanning the electronic and atomistic length scales. Classical molecular dynamics (MD) is complemented with ab-initio MD and density functional theory simulations to get a more complete description of the physics underlying the mechanisms responsible for the long-term stability and enhanced optical properties of PSCs.