Electronic Properties of Armchair MoS2 Nanoribbons with Stacking Faults: First-Principles Calculations

The band structures and partial charge densities of armchair MoS2 with and without stacking fault have been investigated using first-principles calculations. The band gaps of MoS2 with periodically arranged stacking fault increase with the decreasing of stacking fault density and converge to 0.27 eV, which is smaller than perfect MoS2 (1.76 eV). For MoS2 nanoribbons with stacking fault, the band gap increases for ribbon width L <= 18 and decreases slightly for L >= 18: The band gaps are smaller than that of MoS2 nanoribbons without stacking fault. The partial charge densities of armchair MoS2 nanoribbons with stacking fault are also presented. Results indicate that the defect levels originate from the stacking fault and are located in the forbidden band near the Fermi level. Therefore, the band gaps can be decreased by stacking fault.