The effect of Mo → Nb substitution on the electronic structure of MoS 2 nanotubes has been investigated using the density functional tight binding method (DFTB). It has been found that composite Mo 1-x Nb x S 2 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 NbS 2 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 Mo 1-x Nb x S 2 nanotubes have metallic properties, independent of their chirality, diameters and ordering type of substitutional atoms. With great effort various strategies have been developed to improve the range of properties of tubular materials and the prospects of their application, both experimentally and theoretically [11][12][13][14][15][16]. In this context, the incorporation of guest atoms (or molecules) into inorganic nanotubes (as adsorbed species inside or outside the tube walls, or as substitutional atoms in the tube walls) is an especially promising route. Recently, the first "mixed" materials and composites based on MS 2 NTs were obtained: WS 2 /C nanocomposites [17], and MoS 2-x I y nanotube bundles [18]. Large amounts of Li ions can be intercalated into the channels between dichalcogenide NTs; these Li z MoS 2-x I y systems are interesting for new battery electrode materials [19]. MS 2 NTs, where a part of the M atoms in the walls are substituted by different metal atoms, have also been prepared:Here we analyze the structural, energetic and electronic properties of the mixed disulphide Mo 1-x Nb x S 2 tubes and compare them with MoS 2 and NbS 2 NTs. In order to assess the stability of composite tubes with Mo → Nb substitution in the MoS 2 NT walls and the "pure" MoS 2 and NbS 2 NTs, the corresponding thermodynamic properties were calculated. Whereas the different doping and intercalation processes and their influence on the electronic properties of layered bulk MS 2 phases have been already investi- gated [26][27][28], the evolution of electronic properties upon atomic substitution in corresponding tubular forms has not yet been discussed.