Formation and stability of point defects in monolayer rhenium disulfide

S. Horzum, D. ÇakIr, J. Suh, S. Tongay, Y. S. Huang, C. H. Ho, J. Wu, H. Sahin, F. M. Peeters

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Abstract

Recently, rhenium disulfide (ReS2) monolayers were experimentally extracted by conventional mechanical exfoliation technique from as-grown ReS2 crystals. Unlike the well-known members of transition metal dichalcogenides (TMDs), ReS2 crystallizes in a stable distorted-1T structure and lacks an indirect to direct gap crossover. Here we present an experimental and theoretical study of the formation, energetics, and stability of the most prominent lattice defects in monolayer ReS2. Experimentally, irradiation with 3-MeV He+2 ions was used to break the strong covalent bonds in ReS2 flakes. Photoluminescence measurements showed that the luminescence from monolayers is mostly unchanged after highly energetic α particle irradiation. In order to understand the energetics of possible vacancies in ReS2 we performed systematic first-principles calculations. Our calculations revealed that the formation of a single sulfur vacancy has the lowest formation energy in both Re and S rich conditions and a random distribution of such defects are energetically more preferable. Sulfur point defects do not result in any spin polarization whereas the creation of Re-containing point defects induce magnetization with a net magnetic moment of 1-3μB. Experimentally observed easy formation of sulfur vacancies is in good agreement with first-principles calculations.

Original languageEnglish (US)
Article number155433
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume89
Issue number15
DOIs
StatePublished - Apr 28 2014
Externally publishedYes

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Horzum, S., ÇakIr, D., Suh, J., Tongay, S., Huang, Y. S., Ho, C. H., Wu, J., Sahin, H., & Peeters, F. M. (2014). Formation and stability of point defects in monolayer rhenium disulfide. Physical Review B - Condensed Matter and Materials Physics, 89(15), [155433]. https://doi.org/10.1103/PhysRevB.89.155433