Defect dependent electronic properties of two-dimensional transition metal dichalcogenides (2H, 1T, and 1T' phases).

ABSTRACT: Transition metal dichalcogenides (TMDs) exhibit a wide range of electronic properties due to their structural diversity. Understanding their defect-dependent properties might enable the design of efficient, bright, and long-lifetime quantum emitters. Here, we use density functional theory (DFT) calculations to investigate the 2H, 1T, and 1T' phases of MoS₂, WS₂, MoSe₂, WSe₂ and the effect of defect densities on the electronic band structures, focusing on the influence of chalcogen vacancies. The 2H phase, which is thermodynamically stable, is a direct band gap semiconductor, while the 1T phase, despite its higher formation energy, exhibits metallic behavior. 1T phases with spin-orbit coupling show significant band inversions of 0.61, 0.77, 0.24 a

SUBMITTER: Hanedar BA 

PROVIDER: S-EPMC11698123 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature