Details

Autor(en) / Beteiligte

• Chen, Qifan
• Zhu, Linggang
• Guo, Jie
• Zhou, Jian
• Sun, Zhimei

Titel

Energetic and Kinetic Coupling between the Intercalated Atom and Intrinsic S Vacancy in the MoS2 Bilayer

Ist Teil von

• Journal of physical chemistry. C, 2022-11, Vol.126 (43), p.18560-18570

Ort / Verlag

American Chemical Society

Erscheinungsjahr

2022

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Intercalating a foreign atom into the van der Waals (vdW) gap of layered low-dimensional materials is an appealing strategy for material optimization, while a thorough understanding of the interaction between the intercalated atom and the inevitable intrinsic defect in the parent material should be one of the prerequisites for intercalation techniques. Here, using the extensively studied MoS2 as an example, strong couplings between 5 representative intercalated atoms (Li, Ge, Mo, Ag, and W) and the S vacancy in the MoS2 bilayer are revealed. It is found that the intercalated atoms can partially fill their nearest-neighboring S vacancy, which changes the spacing of the vdW gap and the binding strength between two MoS2 monolayers dramatically. Magnetism can be induced and tailored as the interaction between the inserted specie (especially for Mo/W) and the vacancy varies. Furthermore, it is noted that the intercalated atoms, in particular Mo and W, can significantly modulate the energy landscape of the S vacancy diffusion in the MoS2 bilayer by decreasing the diffusion barrier across the vdW gap, contrasting the strongly anisotropic diffusion in the pristine layered material. More importantly, it is observed that with the assistance of the intercalated atom, the S vacancy/ion diffusion can be realized via the swap mechanism and kick-out mechanism in addition to the classical vacancy mechanism in clean MoS2. The strong energetic and kinetic coupling between the inserted specie and the intrinsic vacancy presented here provides valuable guidelines for the design of layered intercalation materials for various applications.