Gap States at Low-Angle Grain Boundaries in Monolayer Tungsten Diselenide

Two-dimensional (2D) transition metal dichalcogenides (TMDs) have revealed many novel properties of interest to future device applications. In particular, the presence of grain boundaries (GBs) can significantly influence the material properties of 2D TMDs. However, direct characterization of the electronic properties of the GB defects at the atomic scale remains extremely challenging. In this study, we employ scanning tunneling microscopy and spectroscopy to investigate the atomic and electronic structure of low-angle GBs of monolayer tungsten diselenide (WSe₂) with misorientation angles of 3–6°. Butterfly features are observed along the GBs, with the periodicity depending on the misorientation angle. Density functional theory calculations show that these butterfly features correspond to gap states that arise in tetragonal dislocation cores and extend to distorted six-membered rings around the dislocation core. Understanding the nature of GB defects and their influence on transport and other device properties highlights the importance of defect engineering in future 2D device fabrication

Heterointerface Screening Effects between Organic Monolayers and Monolayer Transition Metal Dichalcogenides

The nature and extent of electronic screening at heterointerfaces and their consequences on energy level alignment are of profound importance in numerous applications, such as solar cells, electronics <i>etc.</i> The increasing availability of two-dimensional (2D) transition metal dichalcogenides (TMDs) brings additional opportunities for them to be used as interlayers in “van der Waals (vdW) heterostructures” and organic/inorganic flexible devices. These innovations raise the question of the extent to which the 2D TMDs participate actively in dielectric screening at the interface. Here we study perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA) monolayers adsorbed on single-layer tungsten diselenide (WSe₂), bare graphite, and Au(111) surfaces, revealing a strong dependence of the PTCDA HOMO–LUMO gap on the electronic screening effects from the substrate. The monolayer WSe₂ interlayer provides substantial, but not complete, screening at the organic/inorganic interface. Our results lay a foundation for the exploitation of the complex interfacial properties of hybrid systems based on TMD materials

Electronic Properties of a 1D Intrinsic/p-Doped Heterojunction in a 2D Transition Metal Dichalcogenide Semiconductor

Two-dimensional (2D) semiconductors offer a convenient platform to study 2D physics, for example, to understand doping in an atomically thin semiconductor. Here, we demonstrate the fabrication and unravel the electronic properties of a lateral doped/intrinsic heterojunction in a single-layer (SL) tungsten diselenide (WSe₂), a prototype semiconducting transition metal dichalcogenide (TMD), partially covered with a molecular acceptor layer, on a graphite substrate. With combined experiments and theoretical modeling, we reveal the fundamental acceptor-induced p-doping mechanism for SL-WSe₂. At the 1D border between the doped and undoped SL-WSe₂ regions, we observe band bending and explain it by Thomas–Fermi screening. Using atomically resolved scanning tunneling microscopy and spectroscopy, the screening length is determined to be in the few nanometer range, and we assess the carrier density of intrinsic SL-WSe₂. These findings are of fundamental and technological importance for understanding and employing surface doping, for example, in designing lateral organic TMD heterostructures for future devices