Structure, stability and electronic properties of composite Mo1–xNbxS2 nanotubes

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 Mo1–x Nbx S2 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–x Nbx S2 nanotubes have metallic properties, independent of their chirality, diameters and ordering type of substitutional atoms. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)