A multi-technique thin-film deposition platform for combinatorial development of mixed-anion energy materials

Abstract: 

I will present a newly installed suite of thin-film deposition tools for combinatorial growth of metal phosphochalcogenide and chalconitride materials. Thin-film synthesis of any material from these exotic mixed-anion chemistries is essentially unheard of. Such a lack of experimental studies is unfortunate because phosphochalcogenides and chalconitrides have a remarkable degree of chemical diversity that could enable exciting applications in e.g., photovoltaics, battery technology, catalysis, and non-linear optics.

We have been studying these exotic materials with an integrated experimental/computational work strategy inspired by the FAIR data principles. Density functional theory calculations indicate that many more such compounds should be thermodynamically stable than previously thought, including materials with previously unreported stoichiometric coefficients and structures.

Backed by these computational results, we have so far explored three ternary phosphosulfide phase diagrams by high-throughput experiments, targeting potential new semiconductors for photovoltaics. In this process, we have found promising materials with long carrier lifetimes.