Designing a functionalized 2D-TMD (MoX2, X = S, Se) hosting half-metallicity for selective gas-sensing applications: Atomic-scale study

Wadha Alfalasi, Yuan Ping Feng, Nacir Tit

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


Half metallicity is a desirable property not only for spintronic devices but also for selective gas sensing applications. The scope of the present investigation is to search/design transition-metal “TM” doped transition-metal dichalcogenide “TMD” monolayers (MoX2, X = S, Se) that can host half-metallicity. The screening of various TMs, using spin-polarized DFT calculations, yielded positive results on (Mn, Fe, and Ni)-doped MoS2 MLs and (V, Mn, Fe, and Co)-doped MoSe2 to host half-metallicity when smaller samples of sizes 4 × 4, 5 × 5, and 6 × 6 primitive cells (PCs) are considered. The half-metallicity disappears for larger samples. The origin of this phenomenon can be attributed to the existence of ferromagnetic-coupling (FMC) interactions, governing the ground-state, involving the TM-dopant with its six mirror images, formed by the periodic-boundary conditions. The disappearance of half metallicity is also associated with a drastic change in magnetization (|ΔM|≫ 0). The critical length for the existence of FMC is found to be dependent on both the host crystal and the type of magnetic impurity; at the average is of the order of Lc ∼ 20 Å. Furthermore, we investigated the relevance of half-metallicity to gas-sensing applications (e.g., specifically, MoSe2:Mn ML was taken as an example). In this latter particular case, our results showed the half-metallicity to be a useful property that can be explored for selective gas-sensing of NO2 gas molecules. Our theoretical results are benchmarked to the available data in literature and found to be in good agreement with them.

Original languageEnglish
Article number118655
JournalActa Materialia
Publication statusPublished - Mar 1 2023


  • 71.15.Mb
  • 71.55.-i
  • 71.70.-d
  • 75.30.Hx
  • 75.50.Pp
  • 75.70.Rf
  • DFT
  • Gas-sensing
  • Half-metallicity
  • Magnetic impurity interactions
  • Spintronic devices
  • Surface magnetism
  • Transition-metal di-chalcogenide monolayers

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


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