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Issue 22, 2018
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Face-centered cubic MoS2: a novel superconducting three-dimensional crystal more stable than layered T-MoS2

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Abstract

Beyond graphene, MoS2 has been intensively studied because of its unique properties. To date, several distinct isomers of MoS2 have been experimentally synthesized. These include semiconducting H-MoS2 and metal T-MoS2 as well as topological insulating T′-MoS2 but only in van der Waals layered materials. Here we authenticate a previously unknown phase of three-dimensional Kagome MoS2 in the face-centered cubic (FCC) space group Fd[3 with combining macron]m using first-principles calculations. We show that the FCC-MoS2 is a Bardeen–Cooper–Schrieffer superconductor with a relatively high transition temperature (∼16.16 K) higher than that (∼12 K) of pristine 2Ha-MoS2 recently synthesized in experiments. The mechanism for superconducting in this crystal originates from the high s–p–d band hybridizations compatible with the cubic lattice symmetry in the vicinity of the Fermi level. Remarkably, FCC-MoS2 is ∼33.51 meV per atom lower and thermally more stable than the layered T-MoS2. Pure FCC-MoS2 may be prepared by the removal of Ga atoms from the single crystal GaMo4S8, thus holding great promise for superconducting device applications and stimulating further efforts on transition metal-based superconducting materials.

Graphical abstract: Face-centered cubic MoS2: a novel superconducting three-dimensional crystal more stable than layered T-MoS2

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Publication details

The article was received on 21 Mar 2018, accepted on 08 May 2018 and first published on 08 May 2018


Article type: Paper
DOI: 10.1039/C8TC01360H
Citation: J. Mater. Chem. C, 2018,6, 6046-6051
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    Face-centered cubic MoS2: a novel superconducting three-dimensional crystal more stable than layered T-MoS2

    P. Liu and B. Wang, J. Mater. Chem. C, 2018, 6, 6046
    DOI: 10.1039/C8TC01360H

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