Electronic properties of 1T‐MoS2 nanoribbon and its homojunction nanoribbon

Abstract

The electronic structure and magnetic properties of the pure 1T phase MoS2 (1T‐MoS2) nanoribbons and its hybrid homojunction nanoribbons with 2H‐phase MoS2 (1T/2H homojunction) have been investigated using first‐principles calculations. A structural transition from 1T to ZT phase has been confirmed for both zigzag and armchair ribbons. The pure 1T zigzag MoS2 nanoribbon shows ferromagnetic and metallic feature regardless of width. In contrast, the magnetism of zigzag 1T/2H homojunction ribbons depends strongly on the width. Armchair ribbons and 1T/2H junctions are nonmagnetic and semiconducting, but bandgap oscillation is stronger than that of 2H‐MoS2 ribbon. The bandgaps of 1T armchair ribbons with the width parameter Na = 3n + 1 converge to a constant of ∼0.43 eV as the ribbon gets wider. Moreover, the oscillation behavior is also observed after H‐saturation at the edges. Interestingly, the H‐saturation armchair ribbons with Na = 4n + 3 show larger bandgaps than the adjacent ribbons. Additionally, the bandgap of armchair homojunction displays irregular oscillating behavior in our calculation. Our results will be useful for practical applications of MoS2‐based electronic device in the near future.