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Author |
Bekaert, J.; Sevik, C.; Milošević, M.V. |
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Title |
Enhancing superconductivity in MXenes through hydrogenation |
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A1 Journal article |
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Year  |
2022 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
14 |
Issue |
27 |
Pages |
9918-9924 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional transition metal carbides and nitrides (MXenes) are an emerging class of atomically-thin superconductors, whose characteristics are highly prone to tailoring by surface functionalization. Here we explore the use of hydrogen adatoms to enhance phonon-mediated superconductivity in MXenes, based on first-principles calculations combined with Eliashberg theory. We first demonstrate the stability of three different structural models of hydrogenated Mo- and W-based MXenes. Particularly high critical temperatures of over 30 K are obtained for hydrogenated Mo2N and W2N. Several mechanisms responsible for the enhanced electron-phonon coupling are uncovered, namely (i) hydrogen-induced changes in the phonon spectrum of the host MXene, (ii) emerging hydrogen-based phonon modes, and (iii) charge transfer from hydrogen to the MXene layer, boosting the density of states at the Fermi level. Finally, we demonstrate that hydrogen adatoms are moreover able to induce superconductivity in MXenes that are not superconducting in pristine form, such as Nb2C. |
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Wos |
000820350600001 |
Publication Date |
2022-06-27 |
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ISSN |
2040-3364; 2040-3372 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
2 |
Open Access |
OpenAccess |
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Approved |
Most recent IF: 6.7 |
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Call Number |
UA @ admin @ c:irua:189580 |
Serial |
7155 |
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Author |
Bekaert, J.; Sevik, C.; Milošević, M.V. |
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Title |
First-principles exploration of superconductivity in MXenes |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
12 |
Issue |
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Pages |
17354-17361 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
MXenes are an emerging class of two-dimensional materials, which in their thinnest limit consist of a monolayer of carbon or nitrogen (X) sandwiched between two transition metal (M) layers. We have systematically searched for superconductivity among MXenes for a range of transition metal elements, based on a full first-principles characterization in combination with the Eliashberg formalism. Thus, we identified six superconducting MXenes: three carbides (Mo2C, W2C and Sc2C) and three nitrides (Mo2N, W2N and Ta2N). The highest critical temperature of similar to 16 K is found in Mo2N, for which a successful synthesis method has been established [Urbankowskiet al.,Nanoscale, 2017,9, 17722-17730]. Moreover, W2N presents a novel case of competing superconducting and charge density wave phases. |
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000563481700017 |
Publication Date |
2020-08-07 |
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Edition |
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ISSN |
2040-3364 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
15 |
Open Access |
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Notes |
; This work is supported by The Scientific and Technological Research Council of Turkey (TUBITAK) under the contract number COST-118F187, the Air Force Office of Scientific Research under award number FA9550-19-1-7048, by Research Foundation-Flanders (FWO) and the University of Antwerp (BOF). The collaboration was fostered by COST action NANOCOHYBRI (CA16218). Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. J. B. acknowledges support of a postdoctoral fellowship of the FWO. ; |
Approved |
Most recent IF: 6.7; 2020 IF: 7.367 |
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Call Number |
UA @ admin @ c:irua:171988 |
Serial |
6521 |
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