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Title: Predicting stable phase monolayer Mo 2C (MXene), a superconductor with chemically-tunable critical temperature

Abstract

Two-dimensional (2D) superconductors have attracted great attention in recent years due to the possibility of new phenomena in lower dimensions. With many bulk transition metal carbides being well-known conventional superconductors, here we perform first-principles calculations to evaluate the possible superconductivity in a 2D monolayer Mo 2C. Three candidate structures (monolayer alpha-Mo 2C, 1T MXene-Mo 2C, and 2H MXene-Mo 2C) are considered and the most stable form is found to be 2H MXene-Mo 2C. Electronic structure calculations indicate that both unpassivated and passivated 2H forms exhibit metallic properties. We obtain phonon frequencies and electron–phonon couplings using density-functional perturbation theory, and based on the BCS theory and the McMillan equation, estimate the critical temperatures to be in the ~0–13 K range, depending on the species of surface termination (O, H and OH). The optimal termination group is H, which can increase the electron–phonon coupling and bring the critical temperature to 13 K. This shows a rather high critical temperature, tunable by surface termination, making this 2D carbide an interesting test bed for low-dimensional superconductivity.

Authors:
ORCiD logo [1];  [1];  [1]
  1. Rice Univ., Houston, TX (United States). Department of Materials Science and NanoEngineering
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1493668
DOE Contract Number:  
SC0012547
Resource Type:
Journal Article
Journal Name:
Journal of Materials Chemistry C
Additional Journal Information:
Journal Volume: 5; Journal Issue: 14; Journal ID: ISSN 2050-7526
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

Citation Formats

Lei, Jincheng, Kutana, Alex, and Yakobson, Boris I. Predicting stable phase monolayer Mo2C (MXene), a superconductor with chemically-tunable critical temperature. United States: N. p., 2017. Web. doi:10.1039/c7tc00789b.
Lei, Jincheng, Kutana, Alex, & Yakobson, Boris I. Predicting stable phase monolayer Mo2C (MXene), a superconductor with chemically-tunable critical temperature. United States. doi:10.1039/c7tc00789b.
Lei, Jincheng, Kutana, Alex, and Yakobson, Boris I. Sun . "Predicting stable phase monolayer Mo2C (MXene), a superconductor with chemically-tunable critical temperature". United States. doi:10.1039/c7tc00789b.
@article{osti_1493668,
title = {Predicting stable phase monolayer Mo2C (MXene), a superconductor with chemically-tunable critical temperature},
author = {Lei, Jincheng and Kutana, Alex and Yakobson, Boris I.},
abstractNote = {Two-dimensional (2D) superconductors have attracted great attention in recent years due to the possibility of new phenomena in lower dimensions. With many bulk transition metal carbides being well-known conventional superconductors, here we perform first-principles calculations to evaluate the possible superconductivity in a 2D monolayer Mo2C. Three candidate structures (monolayer alpha-Mo2C, 1T MXene-Mo2C, and 2H MXene-Mo2C) are considered and the most stable form is found to be 2H MXene-Mo2C. Electronic structure calculations indicate that both unpassivated and passivated 2H forms exhibit metallic properties. We obtain phonon frequencies and electron–phonon couplings using density-functional perturbation theory, and based on the BCS theory and the McMillan equation, estimate the critical temperatures to be in the ~0–13 K range, depending on the species of surface termination (O, H and OH). The optimal termination group is H, which can increase the electron–phonon coupling and bring the critical temperature to 13 K. This shows a rather high critical temperature, tunable by surface termination, making this 2D carbide an interesting test bed for low-dimensional superconductivity.},
doi = {10.1039/c7tc00789b},
journal = {Journal of Materials Chemistry C},
issn = {2050-7526},
number = 14,
volume = 5,
place = {United States},
year = {2017},
month = {1}
}

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