High-Throughput DFT-Based Discovery of Next Generation Two-Dimensional (2D) Superconductors
Abstract
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 1,000 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 () for 165 of them. Of these 165 materials, we identify 34 dynamically stable structures with transition temperatures above 5 K, including materials such as WN, NbO, ZrBrO, TiClO, NaSnS, MgBC and the previously unreported MgBN ( = 21.8 K). Finally, we performed experiments to determine the of selected layered superconductors (2H-NbSe, 2H-NbS, 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.
Keywords
Cite
@article{arxiv.2211.05254,
title = {High-Throughput DFT-Based Discovery of Next Generation Two-Dimensional (2D) Superconductors},
author = {Daniel Wines and Kamal Choudhary and Adam J. Biacchi and Kevin F. Garrity and Francesca Tavazza},
journal= {arXiv preprint arXiv:2211.05254},
year = {2023}
}