Advanced Materials · 2022 · 54 citations · 48 references
Natural SciencesChemistryMaterials ScienceMaterials ChemistryOptical MaterialsOrganic ChemistryHigh-throughput Materials ScreeningHigh-throughput SynthesisOrganic SemiconductorsOrganic SynthesisAutomated Materials CharacterizationAutomated Materials SynthesisAutomated Synthesis ModulesCompound IdentificationGainLasersOptical CharacterizationOrganic Lasers
Conventional materials discovery is a laborious and time-consuming process that can take decades from initial conception of the material to commercialization. Recent developments in materials acceleration platforms promise to accelerate materials discovery using automation of experiments coupled with machine learning. However, most of the automation efforts in chemistry focus on synthesis and compound identification, with integrated target property characterization receiving less attention. In this work, an automated platform is introduced for the discovery of molecules as gain mediums for organic semiconductor lasers, a problem that has been challenging for conventional approaches. This platform encompasses automated lego-like synthesis, product identification, and optical characterization that can be executed in a fully integrated end-to-end fashion. Using this workflow to screen organic laser candidates, discovered eight potential candidates for organic lasers is discovered. The lasing threshold of four molecules in thin-film devices and find two molecules with state-of-the-art performance is tested. These promising results show the potential of automated synthesis and screening for accelerated materials development.
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Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
Natural Sciences, Chemistry, Physics +13
SciPy 1.0: fundamental algorithms for scientific computing in Python
Nature Methods · 2020 · 37.9K citations · Full text