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

ABSTRACT: 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 [Cu₂S₂][Sr₃Sc₂O₅] 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 successfu

SUBMITTER: Williamson BAD 

PROVIDER: S-EPMC8523359 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature