Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States.
Theiss Research, La Jolla, California 92037, United States.
Nano Lett. 2023 Feb 8;23(3):969-978. doi: 10.1021/acs.nanolett.2c04420. Epub 2023 Jan 30.
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 () 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.
高通量密度泛函理论（DFT）计算允许对传统超导体进行系统搜索。随着对二维（2D）超导体的近期关注，我们使用高通量工作流程筛选了 JARVIS-DFT 数据库中的 1000 多种 2D 材料，并使用 McMillan-Allen-Dynes 公式计算了其中 165 种的超导转变温度（）。在这 165 种材料中，我们确定了 34 种具有 5 K 以上转变温度的动态稳定结构，包括 WN、NbO、ZrBrO、TiClO、NaSnS、MgBC 以及以前未报道的 MgBN（=21.8 K）等材料。最后，我们进行了实验来确定选定的层状超导体（2H-NbSe、2H-NbS、ZrSiS、FeSe）的，并且在我们的 DFT 结果的背景下讨论了测量结果。我们的目标是，通过提供高通量 DFT 数据的路线图，该工作流程的结果可以指导对新型和新兴 2D 超导体的未来计算和实验研究。
