Origin of the superconductivity of WTe2 under pressure

Tungsten ditelluride (WTe2) has attracted significant attention due to its interesting electronic properties, such as the unsaturated magnetoresistance and superconductivity. Recently, it has been proposed to be a new type of Weyl semimetal, which is distinguished from other transition metal dichalcogenides (TMDs) from a topological prospective. Here, we study the structure of WTe2 under pressure with a crystal structure prediction and ab initio calculations combined with high pressure synchrotron X-ray diffraction and Raman spectroscopy measurements. We find that the ambient orthorhombic structure (Td) transforms into a monoclinic structure (1T') at around 4-5 GPa. As the transition pressure is very close to the critical point in recent high-pressure electrical transport measurements, the emergence of superconductivity in WTe2 under pressure is attributed to the Td-1T' structure phase transition, which associates with a sliding mechanism of the TMD layers and results in a shorter Te-Te interlayer distance compared to the intralayer ones. These results highlight the critical role of the interlayer stacking and chalcogen interactions on the electronic and superconducting properties of multilayered TMDs under hydrostatic strain environments.
Comment: 25 pages, manuscript together with supplemental material