Line defects in molybdenum disulfide layers

Andrey N. Enyashin, Maya Bar-Sadan, Lothar Houben, Gotthard Seifert

Research output: Contribution to journalArticlepeer-review

126 Scopus citations


Layered molecular materials and especially MoS2 are already accepted as promising candidates for nanoelectronics. In contrast to the bulk material, the observed electron mobility in single-layer MoS2 is unexpectedly low. Here we reveal the occurrence of intrinsic defects in MoS 2 layers, known as inversion domains, where the layer changes its direction through a line defect. The line defects are observed experimentally by atomic resolution TEM. The structures were modeled and the stability and electronic properties of the defects were calculated using quantum-mechanical calculations based on the Density-Functional Tight-Binding method. The results of these calculations indicate the occurrence of new states within the band gap of the semiconducting MoS2. The most stable nonstoichiometric defect structures are observed experimentally, one of which contains metallic Mo-Mo bonds and another one bridging S atoms.

Original languageEnglish
Pages (from-to)10842-10848
Number of pages7
JournalJournal of Physical Chemistry C
Issue number20
StatePublished - 23 May 2013

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy (all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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