Calculation of the conductance of a finite atomic line of sulfur vacancies created on a molybdenum disulfide surface

Using the elastic-scattering quantum chemistry technique, it is shown that a surface atomic wire fabricated by extracting a line of S surface atoms from the planar MoS2 lamellar substrate creates enough electronic states in the MoS2 surface band gap for this wire to have a large conductance. The nature of the surface electronic states introduced by the S vacancies is investigated for increasing numbers of vacancies for a wire length of up to 10 nm. When contacted by the two Au nanoelectrodes, the wire creates surface pseudoballistic channels and the wire conductance does not decrease with length. The effects of the nanoelectrode-wire distance and of the lateral electrode-wire overlap on the conductance of the wire are also discussed. It is found that the conductance of the junction can be increased threefold by increasing the lateral overlap.