Xie Zhang 1*
1 School of Materials Science and Engineering, Northwestern Polytechnical University,
Xi'an 710072, China; 

EXTENDED ABSTRACT: Deep-ultraviolet (DUV) light emitters are widely applied in medical sterilization, military communication, biological sensing, and chemical analysis. The state-of-the-art DUV light emitters are AlN-based alloys. Despite the fact that these materials have been commercialized, they still suffer from low emission efficiency, high fabrication cost, and limited compositional and configurational space for materials design. The design of novel DUV light emitters is thus highly important.
It is challenging to design novel DUV light emitters based on the conventional trial-and-error approach. On the one hand, it requires sophisticated understandings of the intrinsic limitations of these materials, which are unfortunately still unclear. On the other hand, this type of design is often blind, requiring lots of efforts. High-throughput materials screening and design based on first-principles calculations can help us focus on a small group of potential candidates. With further systematic experimental characterizations, high-performance DUV light emi甘ers may be identified.
Therefore, we constructed a high-throughput computational screening scheme for DUV light emitters. Based on general materials databases and a set of strict and complete screening criteria, we first narrowed the scope down to hundreds of candidates. Using further rigorous first-principles calculations of electronic structure and carrier radiative recombination rates, we have finally identified a few candidates that are comparable to or better than AlN. This research work is expected to guide the experimental synthesis of novel DUV light emitters, and to further improve their emission efficiency.
Keywords: Deep-ultraviolet light emitters; computational design; high-throughput screening;