Novel Superstructure-Phase Two-Dimensional Material 1$\text{T}$-VSe${}_2$ at High Pressure

Abstract

A superstructure can elicit versatile new properties of materials by breaking their original geometrical symmetries. It is an important topic in the layered graphene-like two-dimensional transition-metal dichalcogenides (TMDs), but its origin remains unclear. Using diamond-anvil cell techniques, synchrotron x-ray diffraction, x-ray absorption, and the first-principles calculations, we show that the evolution from the weak Van der Waals bonding to the Heisenberg covalent bonding between layers induces an isostructural transition in quasi-two-dimensional 1$\text{T}$-type VSe${}_2$ at high pressure. Furthermore, our results show that high-pressure induce a novel superstructure at 15.5 GPa, rather than suppress as it would normally, which is unexpected. It is driven by the Fermi surface nesting, enhanced by the pressure-induced distortion. The results suggest that the superstructure not only appears in the two-dimensional structure but also can emerge in the pressure-tuned three-dimensional structure with new symmetry and develop superconductivity.

17 pages, 5 figures

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• Zigzag chain order of LiVSe${}_2$ developing away from the vanadium trimer phase transition boundary
• Electronic inhomogeneity in Cs- and Sb-terminated surfaces of CsV${}_3$Sb${}_5$ probed by scanning photoemission spectromicroscopy
• Metastable low energy states in TiS2, TiSe2, TiTe2 systems predicted with evolutionary algorithms