Computational analysis of an effective MoS ₂ exfoliation technique using organic compounds

MoS2 is one of the most widely researched materials for electronic applications. While MoS2 can be exfoliated by inserting Li ions, this method is limited by the high reactivity of Li, requiring vacuum or inert gas conditions. To overcome this challenge, this study investigated organic-molecule-based exfoliation methods. The intercalation energies and exfoliation energies associated with inserting exfoliation agents (NH4, NH3(CH3), NH2(CH3)2, NH(CH3)3, and N(CH3)4) into MoS2 were examined. NH(CH3)3 was found to be more energetically stable than the other agents when they were inserted between the MoS2 layers. Also, intercalation of NH(CH3)3 and N(CH3)4 leads to a larger expansion of the MoS2 interlayer spacing, which effectively weakens interlayer interactions and lowers the exfoliation energy of MoS2. Therefore, NH(CH3)3 is expected to enable the commercialization of MoS2 nanosheets, as it allows for the large-scale exfoliation of MoS2 under atmospheric conditions.