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The effect of structural defects on the electron transport of MoS 2 nanoribbons based on density functional theory

Zakerian, F ; Sharif University of Technology | 2019

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  1. Type of Document: Article
  2. DOI: 10.1007/s40094-019-0320-9
  3. Publisher: SpringerOpen , 2019
  4. Abstract:
  5. Using 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 (MoS 2 ) nanoribbons. Here, the various types of non-stoichiometric line defects greatly affect the electron conductance of MoS 2 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 MoS 2 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 MoS 2 nanoribbons. Moreover, we calculate the spin-dependent transport of MoS 2 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 MoS 2 nanoribbons due to the presence of structural defects
  6. Keywords:
  7. Defect ; Density functional theory ; Electron transport ; Molybdenum disulfide ; Non-equilibrium Green’s function ; Zigzag nanoribbon
  8. Source: Journal of Theoretical and Applied Physics ; Volume 13, Issue 1 , 2019 , Pages 55-62 ; 22517227 (ISSN)
  9. URL: https://link.springer.com/article/10.1007/s40094-019-0320-9