Work

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

Year: 2026

Type: article

Abstract: 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.

Source: Journal of Asian Ceramic Societies

DOI: 10.1080/21870764.2026.2680778

Authors: Ji Yun Lim, Kimoon Lee, Hyun Sik Kim, Sang-il Kim, Se Yun Kim

Institutions: Gyeongsang National University, Kunsan National University, University of Seoul

Language: English

Topic: 2D Materials and Applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,134

Funders: University of Seoul, National Research Foundation of Korea