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 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 Mg₂B₄

SUBMITTER: Wines D 

PROVIDER: S-EPMC9988690 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature