First principles study for band engineering of MoS2 monolayer with Mn doping

Xiaoping Han, Noureddine Amrane, Zongsheng Zhang, Maamar Benkraouda

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


The electronic properties of MoS2 monolayer with various levels of Mn incorporation are investigated using the Heyd-Scuseria-Enrzerhof hybrid functional. Four Mn doping concentrations are considered: 2.78%, 6.25%, 11% and 25%. Results show that, with the increasing Mn doping, the Mn-induced intermediate band (IB) ranges from the localized to dispersive states, effectively acting as a stepping stone to help relay valence electrons to the conduction band. Simultaneously, the IB divides the band gap into narrower subgaps, inducing significant band-gap reduction. The combined effects of the IB widening and the band-gap narrowing engineer the band structure to extend the optical absorption of MoS2 monolayer into the long-wavelength region of solar irradiance. Detailed formation-energy calculations reveal a high favorability for Mn to substitute Mo in MoS2 monolayer under the Mo-poor condition. This work provides a fundamental guidance for broadening the functional applications of MoS2 monolayer in photocatalysis, photovoltaic cells and other photonic devices.

Original languageEnglish
Article number113844
JournalSolid State Communications
Publication statusPublished - Mar 2020


  • A. MoS monolayer
  • D. Electronic properties
  • E. Hybrid functional
  • E. first-principles calculation

ASJC Scopus subject areas

  • General Chemistry
  • Condensed Matter Physics
  • Materials Chemistry


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