The effect of structural defects on the electron transport of MoS2 nanoribbons based on density functional theory
الموضوعات : Journal of Theoretical and Applied PhysicsFarahnaz Zakerian 1 , Morteza Fathipour 2 , Rahim Faez 3 , Ghafar Darvish 4
1 - Department of Electrical Engineering, Science and Research Branch, Islamic Azad University
2 - Modeling and Simulation Laboratory, School of Electrical and Computer Engineering, Faculty of Engineering, University of Tehran
3 - School of Electrical Engineering, Sharif University of Technology
4 - Department of Electrical Engineering, Science and Research Branch, Islamic Azad University
الکلمات المفتاحية: Molybdenum disulfide, Zigzag nanoribbon, Defect, Electron transport, Density functional theory, Non, equilibrium Green’s function,
ملخص المقالة :
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 (MoS2) nanoribbons. Here, the various types of non-stoichiometric line defects greatly affect the electron conductance of MoS2 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 MoS2 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 MoS2 nanoribbons. Moreover, we calculate the spin-dependent transport of MoS2 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 MoS2 nanoribbons due to the presence of structural defects.
