Role of Functional Thiolated Molecules on the Enhanced Electronic Transport of Interconnected MoS₂ Nanostructures

Molecular linkers have emerged as an effective strategy to improve electronic transport properties on solution-processed layered materials via defect functionalization. However, a detailed discussion the microscopic mechanisms behind beneficial effects of functionalization is still missing. Here, by first-principles calculations based density functional theory we investigate interconnected MoS2 model flakes systems upon with different thiol molecule linkers, namely thiophenol, 1,4-benzenedithiol, 1,2-ethanedithiol, and 1,3-propanedithiol. The bonding benzene- ethane-dithiol bridging adjacent armchair nanoflakes leads states just above or at Fermi level, thus forming molecular channel for between flakes. show that linker reduces potential barrier thermally activated hopping neighboring flakes, improving conductivity verified in experiments. comprehension such helps future developments use 2D devices.