Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?

n-Type transparent conductors (TCs) are key materials in the modern optoelectronics industry. Despite years of research, the development of a high performance p-type TC has lagged far behind that of its n-type counterparts delaying the advent of “transparent electronics” based on fully transparent p-n junctions. Here, we propose the layered oxysulfide [Cu₂S₂][Sr₃Sc₂O₅] as a structural motif for discovering novel p-type TCs. We have used density functional theory to screen the thermodynamic and dynamical stability and electronic structure of 24 compositions based on this motif, predicting 2 new p-type TCs and 8 other stable systems with semiconductor properties. Following our predictions, we have successfully synthesized our best candidate p-type TC, [Cu₂S₂][Ba₃Sc₂O₅], which displays structural and optical properties that validate our computational models. It is expected that the design principles emanating from this analysis will move the field closer to the realization of a high figure-of-merit p-type TC.