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

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Daniel Wines , Kamal Choudhary , Adam J. Biacchi , Kevin F. Garrity , Francesca Tavazza ·

YOU? · · 2023 · Open Access · · DOI: https://doi.org/10.1021/acs.nanolett.2c04420

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.

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Superconductivity

Condensed Matter Physics

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Superconductivity Density functional theory Context (archaeology) Throughput Workflow Condensed matter physics Materials science Physics Nanotechnology Computer science Chemistry Quantum mechanics Database Paleontology Biology Telecommunications Wireless

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Type: article
Language: en
Landing Page: https://doi.org/10.1021/acs.nanolett.2c04420
OA Status: green
Cited By: 56
References: 117
Related Works: 10
OpenAlex ID: https://openalex.org/W4318479043

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DOI: https://doi.org/10.1021/acs.nanolett.2c04420

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

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Language: en

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Publication year: 2023

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Publication date: 2023-01-30

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Authors: Daniel Wines, Kamal Choudhary, Adam J. Biacchi, Kevin F. Garrity, Francesca Tavazza

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Landing page: https://doi.org/10.1021/acs.nanolett.2c04420

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OA URL: https://www.ncbi.nlm.nih.gov/pmc/articles/9988690

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Concepts: Superconductivity, Density functional theory, Context (archaeology), Throughput, Workflow, Condensed matter physics, Materials science, Physics, Nanotechnology, Computer science, Chemistry, Quantum mechanics, Database, Paleontology, Biology, Telecommunications, Wireless

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Cited by: 56

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