Structure-Property-Function Relationships of Novel Chalcogenides from Combinatorial Synthesis and High-Throughput Characterization

Emerging chalcogenide materials such as BaZrS3 have raised considerable interest for their attractive optoelectronic properties, earth-abundance and high stability. However, many material properties such as carrier mobilities, carrier densities, defects and band positions are still relatively unclear. Reports of these properties in literature usually refer to few sample studies, with specific synthesis conditions. It would be useful to be construct more general structure-property-function (SPF) relations for which wider regions of the phase-diagram of these multinary materials are explored. We present such SPF relations for combinatorial BaZrS3 thin films that are synthesized by PLD and sulfurization with large gradients of the Ba/Zr content. We show that SPF relationships obtained by high-throughput XRF, XRD, Raman, UV-Vis, Photoluminescence, Conductivity, THz-Absorption enable important insights in the material properties and their potential application in optoelectronic devices.