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Center for Nonlinear Studies |
Metal halide perovskites are a promising family of printable semiconducting materials that exhibit exceptional optoelectronic properties, including high carrier lifetime, high carrier mobility, and extraordinary power conversion efficiency (PCE) in photovoltaic applications. However, these materials are often plagued by defects and undercoordination along interfaces that severely reduce the performance and environmental stability of optoelectronic devices incorporating them. To augment the performance of these materials, additive engineering—the addition of small molecule or polymeric compounds into perovskite—is a commonly used approach. Density functional theory (DFT) calculations offer a framework for systematically predicting the thermodynamic and electronic effects of interactions between additives and perovskite surfaces. This presentation will cover the development of a high-throughput framework for investigating additive/interface interactions using DFT. I will discuss how cheminformatics can be leveraged to efficiently navigate the high-dimensional chemical space of molecular properties and establish structure-property relationships for additive engineering. This discussion of phase space sampling will transition to active learning strategies for optimizing new ink compositions for open-air perovskite film fabrication using a novel confined-printing approach.
Teams: Join the meeting now
Meeting ID: 257 857 896 700
Passcode: FK3pf3nx
Host: Andrei Piryatinski (T-4)