Deriving 2D M2X3 (M = Mo, W, X = S, Se) by periodic assembly of chalcogen vacancy lines in their MX2 counterparts

Abstract

Structural defects in crystals are generally believed to disrupt the symmetry of the pristine lattice, but sometimes, they can also serve as the constituent elements of new structures if they are arranged in a well-ordered pattern. Herein, choosing 2D transition metal dichalcogenides (TMDCs) as a model system, we successfully fabricated a novel group of 2D materials-M₂X₃ (M = Mo, W, X = S, Se) via the periodic assembly of chalcogen vacancy lines in their corresponding MX₂ monolayers (such as MoS₂). Our ab initio calculations further revealed that these monolayer M₂X₃ materials electronically exhibit quasi-direct narrow band-gap semiconducting characteristics, e.g., E_g = 0.89 eV for Mo₂S₃, and show ultra-high phonon-limited room-temperature carrier mobility up to ∼27 000 cm² V⁻¹ s⁻¹ for electrons in Mo₂S₃. The emergence of these novel M₂X₃ materials expands the existing 2D family and provides new platforms for both fundamental research and practical applications, and the approach via the periodic assembly of ordered defects should also be applicable to other 2D materials.