Transport in a fullerene terminated aromatic molecular device

• Main Authors: Kaur, Rupan Preet, Engles, Derick
• Format: Article
• Language: English
• Published: H. : ĐHQGHN 2018
• Subjects: DFT; NEGF; HOMO; LUMO; Mulliken; Rectification
• Online Access: http://repository.vnu.edu.vn/handle/VNU_123/62929; https://doi.org/10.1016/j.jsamd.2018.02.003
• Institution: Vietnam National University, Hanoi

In this work, we propose fullerene molecule C20as an anchor to fabricate a robust aromatic molecular junction. The electron transport properties of this fullerene terminated aromatic molecular device at zero bias andfinite bias voltage are investigated by using non-equilibrium Green's function combined with density functional theory. Device density of states, transmission spectrum, molecular projected self-consistent Hamiltonian (MPSH) eigen states, mulliken population, IeV and GeV characteristics conclude the electron transport through inelastic tunneling due to shifting of molecular orbitals (MOs) with bias voltage. This transition of MOs leads to variation in the injection gap and HOMOeLUMO gap, which modifies the current and conductance spectrum. The studied MPSH states emphasise the role of fullerene anchors in binding anthracene molecule with gold electrodes. These simulated results are in good agreement with the experimental results, demonstrating the suitability of C20 fullerenes as anchoring groups