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Electronic structure of niobium-doped molybdenum disulfide nanotubes

Datetime:2016/7/7 23:21:54hit:10500

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 ¡ú Mo substitution in the walls of MoS 2 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 0.9 Nb 0.1 S 2 nanotubes. The electronic properties of Mo 0.9 Nb 0.1 S 2 nanotubes are discussed as a function of the possible types of distribution of doping Nb atoms in the tubes.