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 AM...
