Inversion domain boundaries in MoSe2 layers

Quang Duc Truong, Nguyen Tuan Hung, Yuta Nakayasu, Keiichiro Nayuki, Yoshikazu Sasaki, Devaraju Murukanahally Kempaiah, Li Chang Yin, Takaaki Tomai, Riichiro Saito, Itaru Honma

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


Structural defects, including point defects, dislocation and planar defects, significantly affect the physical and chemical properties of low-dimensional materials, such as layered compounds. In particular, inversion domain boundary is an intrinsic defect surrounded by a 60° grain boundary, which significantly influences electronic transport properties. We study atomic structures of the inversion domain grain boundaries (IDBs) in layered transition metal dichalcogenides (MoSe2 and MoS2) obtained by an exfoliation method, based on the aberration-corrected scanning transmission electron microscopy observation and density functional theory (DFT) calculation. The atomic-scale observation shows that the grain boundaries consist of two different types of 4-fold ring point shared and 8-fold ring edge shared chains. The results of DFT calculations indicate that the inversion domain grain boundary behaves as a metallic one-dimensional chain embedded in the semiconducting MoSe2 matrix with the occurrence of a new state within the band gap.

Original languageEnglish
Pages (from-to)33391-33397
Number of pages7
JournalRSC Advances
Issue number58
Publication statusPublished - 2018

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)


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