Structure, stability and electronic properties of composite Mo 1-xNbxS2 nanotubes

V. V. Ivanovskaya, T. Heine, S. Gemming, G. Seifert

Research output: Contribution to journalArticlepeer-review

36 Citations (Scopus)


The effect of Mo → Nb substitution on the electronic structure of MoS2 nanotubes has been investigated using the density functional tight binding method (DFTB). It has been found that composite Mo 1-xNbxS2 nanotubes (with Nb contents of 5, 10 and 25 at%) are more stable than the corresponding pure tubes, especially for larger tube diameters. The defect-formation energy indicates that the most stable dopant arrangement is a NbS2 stripe along the tube direction. However, entropy effects may favor a random arrangement of Nb dopant atoms at high temperatures in the tubes with a larger diameter. All of the studied Mo1-xNbxS2 nanotubes have metallic properties, independent of their chirality, diameters and ordering type of substitutional atoms.

Original languageEnglish
Pages (from-to)1757-1764
Number of pages8
JournalPhysica Status Solidi (B) Basic Research
Issue number8
Publication statusPublished - 2006 Jul

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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