Ab initio elucidation of PTCDA intercalation mechanism in MoS2 bilayer
Source abstract
Abstract
First-principles calculations are employed to investigate the electronic structure of PTCDA intercalated MoS 2 . 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.
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Research context
OpenAlex topics: 2D Materials and Applications · Graphene research and applications · Physics of Superconductivity and Magnetism
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References (25)
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