Computationally driven discovery of layered quinary oxychalcogenides: Potential p-type transparent conductors?

Abstract

Summary: 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 p-n junctions. Here, we propose the layered oxysulfide [Cu ₂S ₂][Sr ₃Sc ₂O ₅] as a structural motif for discovering p-type TCs. We have used density functional theory to screen 24 compositions based on this motif in terms of their thermodynamic and dynamic stability and their electronic structure, thus predicting two p-type TCs and eight other stable systems with semiconductor properties. Following our predictions, we have successfully synthesized our best candidate p-type TC, [Cu ₂S ₂][Ba ₃Sc ₂O ₅], 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.

Progress and Potential: This work has predicted and experimentally realized the p-type transparent conductor [Cu ₂S ₂][Ba ₃Sc ₂O ₅], and at the same time has developed design principles for layered oxychalcogenide materials of this structure type. The layered oxychalcogenide materials offer a large configurational space of potentially stable compounds with tunable functional properties for a wide range of applications. The longer-term ambitions of the research are to use the combined methods of density functional theory and experiments to search for and understand further layered oxychalcogenide structure types and configurations for different semiconductor applications. This research has the potential to affect the types of electronic devices by bringing us closer to the realism of transparent electronics. The research presented will also further the development of applications for which transparent conductors are essential, such as solar cells.

Abstract: The realization of transparent electronics is hindered by the lack of a suitable high-mobility p-type transparent conductor (TC). This work used ab initio simulations to search for a p-type TC based on the layered oxychalcogenide [Cu ₂S ₂][A ₃M ₂O ₅] structure. The main result of this study was the discovery of the optimum p-type oxychalcogenide TC, [Cu ₂S ₂][Ba ₃Sc ₂O ₅], predicted to have a higher optical band gap, better hole mobility, and greater stability than its parent compound [Cu ₂S ₂][Ba ₃Sc ₂O ₅]; this was verified experimentally.

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