The DFT-NEGF scrutiny of doped fullerene junctions

作者：Kaur Milanpreet^*; Sawhney Ravinder Singh; Engles Derick

来源：Journal of Molecular Modeling, 2017, 23(8): 221.

DOI：10.1007/s00894-017-3405-x

• Density functional theory
• Non-equilibrium Green's function
• Molecular orbital
• Fullerenes

Using the smallest non-classical fullerene, we investigate the impact of doping at the molecule-electrode interface on the electron transport of molecular junctions. This is accomplished by employing the density functional theory combined with the non-equilibrium Green's function. We contemplate different electronic parameters, namely, density of states, transmission coefficient, energy levels, molecular orbitals, conduction gaps, electron density, and their charge transfer. The relevance of these physical parameters is obtained to calculate their electrical parameters, current, and conductance, computed from Landauer-Buttiker formalism. The molecule-electrode coupling is influenced by the nature of doping atoms and affects the junction devices in a unique course. A particular aftermath is noticed in Au-C18O2-Au device with highest ballistic transport despite the electronegative nature of oxygen atoms. Moreover, an interesting feature is observed in Au-C18Be2-Au device with double-barrier transmission resonance and corresponding oscillating conductance.

• 出版日期2017-8