Origin of band bending at domain boundaries of MoS2: First-principles study

Tomoaki Kaneko, Riichiro Saito

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Using first-principles calculations based on density functional theory, the energetics and electronic structure of domain boundaries of MoS2, in which the same polar edges face each other, are investigated. We find that the interface model with homoelemental bonds is not energetically preferred in this system. The domain boundaries have defect levels that have wide distributions inside the band gap of MoS2. The upshift (or downshift) of the MoS2 energy band occurs around the domain boundaries when the occupation number of electrons in the defect levels increases (or decreases). The charge transfer of electrons from the graphite substrate plays an important role in band bending, which is observed in the recent experiments by scanning tunneling microscopy/spectroscopy.

Original languageEnglish
Article number04FP09
JournalJapanese journal of applied physics
Issue number4
Publication statusPublished - 2018 Apr

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)


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