The effect of structural defects on the electron transport of MoS۲ nanoribbons based on density functional theory

AbstractUsing non-equilibrium Green’s function method and density functional theory, we study the effect of line structural defects on the electron transport of zigzag molybdenum disulfide (MoS۲) nanoribbons. Here, the various types of non-stoichiometric line defects greatly affect the electron conductance of MoS۲ nanoribbons. Although such defects would be lead to the electron scattering, they can increase the transmission of charge carriers by creating new channels. In addition, the presence of S bridge defect in the zigzag MoS۲ nanoribbon leads to more the transmission of charge carriers in comparison with the Mo–Mo bond defect. Also, we find that the different atomic orbitals and their bonding structure at the edge affect the electron conductance of MoS۲ nanoribbons. Moreover, we calculate the spin-dependent transport of MoS۲ nanoribbons and showed that the spin polarization increases at the non-zigzag edges and remains even in the presence of the defect. This study presents a deep understanding of created properties in MoS۲ nanoribbons due to the presence of structural defects.

Keywords:

Molybdenum disulfide , Zigzag nanoribbon , Defect , Electron transport , Density functional theory , Non , equilibrium Green’s function