Nonexponential Length Dependence of Molecular Conductance in Acene-Based Molecular Wires

• DOI: 10.1021/acssensors.0c02049
• Publication Date: 2021-01-10T13:20:19Z
• Authors: Jesús Valdiviezo; Paulina Rocha; Anastazia Polakovsky; Julio L. Palma
• Keywords: Acene; HOMO/LUMO; Molecular wire; Molecular Electronics; Fermi energy

In the nonresonant regime, molecular conductance decays exponentially with distance, limiting fabrication of efficient semiconductors at nanoscale. this work, we calculate a series acene derivatives connected to gold electrodes using density functional theory (DFT) combined nonequilibrium Green's function (NEGF) formalism. We show that these systems have near length-independent and can exhibit increase length depending on connection electrodes. The analysis orbital energies transmission functions attribute behavior dramatic decrease highest occupied orbital–lowest unoccupied (HOMO–LUMO) gap length, which shifts peaks Fermi level. These results demonstrate anchoring configuration determines derivatives, are optimal building blocks fabricate single-molecule devices tunable charge transport properties.