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

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 Fdm 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 2H_a-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.