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<p>First-principles calculations are employed to investigate the electronic structure of PTCDA intercalated MoS<sub>2</sub>. Thermodynamic analysis reveals that the vertically stacked flat intercalation of multiple (≥ 2) PTCDA molecules induces the experimentally observed interlayer expansion. Charge transfer analysis confirms <i>n</i>-type doping, enhancing electron mobility by &gt;25%. These results highlight the potential of intercalating 2D materials with organic semiconductors for FET applications and underscore the complexity of resulting structures.</p>

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Ab initio elucidation of PTCDA intercalation mechanism in MoS2 bilayer

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年9月24日

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  • Brandom J. Cid,
  • Srihari M. Kastuar,
  • Anthony C. Iloanya,
  • Srinivas Rangarajan,
  • Chinedu E. Ekuma

摘要

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.