Electronic structures of defects and magnetic impurities in MoS2 monolayers

Shang Chun Lu, Jean Pierre Leburton

Research output: Contribution to journalArticlepeer-review


We provide a systematic and theoretical study of the electronic properties of a large number of impurities, vacancies, and adatoms in monolayer MoS2, including groups III and IV dopants, as well as magnetic transition metal atoms such as Mn, Fe, Co, V, Nb, and Ta. By using density functional theory over a 5 × 5 atomic cell, we identify the most promising element candidates for p-doping of MoS2. Specifically, we found VB group impurity elements, such as Ta, substituting Mo to achieve negative formation energy values with impurity states all sitting at less than 0.1 eV from the valence band maximum (VBM), making them the optimal p-type dopant candidates. Moreover, our 5 × 5 cell model shows that B, a group III element, can induce impurity states very close to the VBM with a low formation energy around 0.2 eV, which has not been reported previously. Among the magnetic impurities such as Mn, Fe, and Co with 1, 2, and 3 magnetic moments/atom, respectively, Mn has the lowest formation energy, the most localized spin distribution, and the nearest impurity level to the conduction band among those elements. Additionally, impurity levels and Fermi level for the above three elements are closer to the conduction band than the previous work (PCCP 16:8990-8996, 2014) which shows the possibility of n-type doping by Mn, thanks to our 5 × 5 cell model.

Original languageEnglish (US)
Article number676
JournalNanoscale Research Letters
Issue number1
StatePublished - Dec 1 2014


  • 73.20. -r
  • 73.20.At
  • 73.20.Hb
  • DFT
  • Density-of-states
  • Formation energy
  • Magnetic impurities
  • MoS
  • P-type dopants
  • PACS:

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics


Dive into the research topics of 'Electronic structures of defects and magnetic impurities in MoS2 monolayers'. Together they form a unique fingerprint.

Cite this