Electronic structure of niobium-doped molybdenum disulfide nanotubes

The effect of doping transition metal disulfide nanotubes on their structural and electronic properties was studied for the first time using self-consistent band-structure calculations by the density functional tight-binding method (DFTB). The influence of partial Nb → Mo substitution in the walls of MoS₂ nanotubes of various diameters and atomic configurations (armchair and zigzag) on their electronic structure, structural parameters, and relative stability is exemplified by a series of “mixed” Mo_0.9Nb_0.1S₂ nanotubes. The electronic properties of Mo_0.9Nb_0.1S₂ nanotubes are discussed as a function of the possible types of distribution of doping Nb atoms in the tubes.