Increasing stability of MoS2 nanoribbons by edge engineering

The effect of edge passivation with non-metallic atoms was evaluated on some structural and electronic properties of MoS2 nanoribbons. It was observed that at Na = 12 and above, the band gap is less oscillating and converges to 0.58 eV. By reducing the dimensionality, the band gap value changed dramatically. We found that d orbital of Mo atom greatly affects the density of states. All passivation processes were performed with H and X atoms, where X is a non-metallic atom. The hybridization of p and s orbitals of X and Mo atoms plays an important role in changing the electronic properties of AMoS2NR. It was found that after passivation the largest band gap change is related to the most stable structure. Our studies suggest that the band gap of AMoS2NR-H-X depends on two factors: the nanoribbon width and the hybridization of Mo-X orbitals.