Singlet fission can split a high energy singlet exciton and generate two lower energy triplet excitons. This process has shown near 200 percent triplet exciton yield. Sensitizing solar cells with singlet fission material, it can potentially increase the power conversion efficiency limit from 29 percent to 35 percent. Singlet fission in the tetracene is known to be efficient, and the energy of the triplet excitons are energetically matched to the silicon bandgap. In this work, we designed an optical measurement with an external magnetic field to determine the efficiencies of triplet exciton transfer from tetracene to silicon. Using this method, we have found that a passivation layer of 8 angstroms of hafnium oxynitride on silicon allows efficient triplet exciton transfer around 133 percent.
Discovering new OLED emitters requires many experiments to synthesize candidates and test performance in devices. Large scale computer simulation can greatly speed this search process but the problem remains challenging enough that brute force application of massive computing power is not enough to successfully identify novel structures. We report a successful High Throughput Virtual Screening study that leveraged a range of methods to optimize the search process. The generation of candidate structures was constrained to contain combinatorial explosion. Simulations were tuned to the specific problem and calibrated with experimental results. Experimentalists and theorists actively collaborated such that experimental feedback was regularly utilized to update and shape the computational search. Supervised machine learning methods prioritized candidate structures prior to quantum chemistry simulation to prevent wasting compute on likely poor performers. With this combination of techniques, each multiplying the strength of the search, this effort managed to navigate an area of molecular space and identify hundreds of promising OLED candidate structures. An experimentally validated selection of this set shows emitters with external quantum efficiencies as high as 22%.
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