High-Throughput DFT-Based Discovery of Next Generation Two-Dimensional (2D) Superconductors

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 W₂N₃, NbO₂, ZrBrO, TiClO, NaSn₂S₄, Mg₂B₄C₂, and the previously unreported Mg₂B₄N₂ (T_c = 21.8 K). Finally, we performed experiments to determine the T_c of selected layered superconductors (2H-NbSe₂, 2H-NbS₂, 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.