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

Published

January 30, 2023

Author(s)

Daniel Wines, Kamal Choudhary, Adam Biacchi, Kevin Garrity, Francesca Tavazza

Abstract

High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional Bardeen–Cooper–Schrieffer (BCS) superconductors. With the recent interest in two-dimensional (2D) superconductors, we extend our previously developed workflow to the 2D regime. After screening over 1,000 2D materials in the JARVIS-DFT database, we perform electron-phonon coupling (EPC) calculations and use the McMillan-Allen-Dynes formula to calculate the superconducting transition temperature (Tc) for 165 of them. Out of these 165 materials, we identify 34 dynamically stable monolayer structures with superconducting transition temperatures above 5 K, including materials such as 2D W2N3, NbO2, ZrBrO, TiClO, NaSn2S4, Mg2B4C2 nd the previously undiscovered Mg2B4N2, which has a Tc of 21.8 K. Finally we performed experiments to determine the Tc of selected layered superconductors (2H-NbSe2, 2H-NbS2, ZrSiS, FeSe) and discuss the measured results within the context of our DFT computed 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.

Citation

Nano Letters

Pub Type

Journals

Download Paper

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

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Citation

Wines, D. , Choudhary, K. , Biacchi, A. , Garrity, K. and Tavazza, F. (2023), High-Throughput DFT-Based Discovery of Next Generation Two Dimensional (2D) Superconductors, Nano Letters, [online], https://doi.org/10.1021/acs.nanolett.2c04420, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=935673 (Accessed May 4, 2024)