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HL: Fachverband Halbleiterphysik

HL 24: 2D Materials IV – Emerging materials and properties

HL 24.2: Vortrag

Mittwoch, 11. März 2026, 09:45–10:00, POT/0081

The effect of Lithium intercalation on line defects in the MoS2 monolayer — •Asghar Ali Jan and Peter Kratzer — University of Duisburg-Essen, Duisburg, Germany

MoS2 can be an effective anode material in lithium-ion batteries, as it is scalable at room temperature and has weak van der Waals forces, allowing lithium ions to intercalate between the sheets. Additionally, when using MoS2 as an anode in a lithium-rich environment, the phase transition from the most stable H phase to the T' phase must also be considered. Certain defects, such as sulfur vacancies and grain boundaries, are often present in experimentally synthesized MoS2 layers. These grain boundaries introduce metallic states within the bulk band gap. As a result, the conductivity of MoS2 is reduced. Up to now, the H-to-T' phase transition in MoS2 has been extensively studied, but generally without considering the possible presence of defects such as grain boundaries. Therefore, we have investigated the interaction of lithium intercalation with the grain boundaries present in a MoS2 monolayer. For example, we examine how the presence of lithium near a mirror twin boundary (MTB) affects the one-dimensional line of charge trapped in the MTB. It is also important to consider the grain boundary formed when a T' phase created from the H phase due to lithium intercalation directly meets the remaining H phase that does not interact with lithium. Our density functional theory calculations provided insights about the stability and electronic properties of these line defects in the presence of lithiation.

Keywords: density functional theory; line defects; tranistion metal dichalcogenides; molecular dynamics; intercalation