High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over 1000 2D materials in the JARVIS-DFT database and performed electron−phonon coupling calculations, using the McMillan−Allen− Dynes formula to calculate the superconducting transition temperature (T c ) for 165 of them. Of these 165 materials, we identify 34 dynamically stable structures with transition temperatures above 5 K, including materials such as W 2 N 3 , NbO 2 , ZrBrO, TiClO, NaSn 2 S 4 , Mg 2 B 4 C 2 , and the previously unreported Mg 2 B 4 N 2 (T c = 21.8 K). Finally, we performed experiments to determine the T c of selected layered superconductors (2H-NbSe 2 , 2H-NbS 2 , ZrSiS, FeSe) and discuss the measured results within the context of our DFT results. We aim that the outcome of this workflow can guide future computational and experimental studies of new and emerging 2D superconductors by providing a roadmap of high-throughput DFT data.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.