Ab initio elucidation of PTCDA intercalation mechanism in MoS2 bilayer
First-principles calculations are employed to investigate the electronic structure of PTCDA intercalated MoS2. Thermodynamic analysis reveals that the vertically stacked flat intercalation of multiple (≥ 2) PTCDA molecules induces the experimentally observed interlayer expansion. Charge transfer analysis confirms n-type doping, enhancing electron mobility by >25%. These results highlight the potential of intercalating 2D materials with organic semiconductors for FET applications and underscore the complexity of resulting structures.
Authors
- Anthony C. Iloanya (ORCID: https://orcid.org/0009-0002-2076-2566)
- Srihari M. Kastuar
- Chinedu E. Ekuma (ORCID: https://orcid.org/0000-0002-5852-7556)
- Srinivas Rangarajan (ORCID: https://orcid.org/0000-0002-6777-9421)
- Brandom J. Cid (ORCID: https://orcid.org/0000-0003-2151-9525)
Institutions
- Lehigh University (US)
- Instituto Politécnico Nacional (MX)
Publication Details
- Journal
- npj 2D Materials and Applications
- Published
- 2025-09-24
- DOI
- https://doi.org/10.1038/s41699-025-00592-y
- Citations
- 1
- Primary Topic
- 2D Materials and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.52
Funders
- U.S. Department of Energy
- Lehigh University
- Office of Science
- Basic Energy Sciences