Effects of alkali metal intercalation on structural and electronic properties of molybdenum disulfide

2D materials, characterized by their extensive surface area and customizable chemical and electronic properties, offer compelling advantages as advanced materials. These unique attributes pave the way for the development of next-generation electronics and optoelectronics, photo- and electro-catalysis, energy storage and conversion devices, and sensors. The most prominent and commonly available 2D transition metal dichalcogenide, molybdenum disulfide (MoS 2 ), has already shown its potential for advanced applications. However, its relatively unfavorable electronic structure and limited intrinsic conductivity lower its suitability for applications that require high conductivity, such as electrocatalysts. One way to enhance its conductivity is by electrochemically intercalating alkali metal ions, e.g., Na + and K + , into its layered structure, potentially adjusting its electronic structure. Here, we present a comprehensive investigation into the atomic-scale intercalation mechanism using molecular dynamics simulations, complemented by experimental analysis of structural and electronic properties at the macro scale through various characterization techniques. It is demonstrated that the hydration shell of ions serves as an energy barrier to intercalation as it undergoes a structural change during the intercalation. When alkali metal ions are intercalated into MoS 2 , they introduce more defects and enhance conductivity. Notably, these effects are more pronounced for potassium than for sodium. • Intercalation of alkali metal ions in MoS 2 results in an enhanced conductivity. • A change in the valance band spectra of MoS 2 is observed upon intercalation of alkali metal ions. • MD simulations reveal that the intercalation energy barrier is highly dependent on the disruption level of the intercalated ion’s hydration shell.