TY - JOUR
T1 - Nonexponential Length Dependence of Molecular Conductance in Acene-Based Molecular Wires
AU - Valdiviezo, Jesús
AU - Rocha, Paulina
AU - Polakovsky, Anastazia
AU - Palma, Julio L.
N1 - Publisher Copyright:
©
Copyright:
Copyright 2021 Elsevier B.V., All rights reserved.
PY - 2021
Y1 - 2021
N2 - In the nonresonant regime, molecular conductance decays exponentially with distance, limiting the fabrication of efficient molecular semiconductors at the nanoscale. In this work, we calculate the conductance of a series of acene derivatives connected to gold electrodes using density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) formalism. We show that these systems have near length-independent conductance and can exhibit a conductance increase with molecular length depending on the connection to the electrodes. The analysis of the molecular orbital energies and transmission functions attribute this behavior to the dramatic decrease of the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap with length, which shifts the transmission peaks near the Fermi level. These results demonstrate that the anchoring configuration determines the conductance behavior of acene derivatives, which are optimal building blocks to fabricate single-molecule devices with tunable charge transport properties.
AB - In the nonresonant regime, molecular conductance decays exponentially with distance, limiting the fabrication of efficient molecular semiconductors at the nanoscale. In this work, we calculate the conductance of a series of acene derivatives connected to gold electrodes using density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) formalism. We show that these systems have near length-independent conductance and can exhibit a conductance increase with molecular length depending on the connection to the electrodes. The analysis of the molecular orbital energies and transmission functions attribute this behavior to the dramatic decrease of the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap with length, which shifts the transmission peaks near the Fermi level. These results demonstrate that the anchoring configuration determines the conductance behavior of acene derivatives, which are optimal building blocks to fabricate single-molecule devices with tunable charge transport properties.
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U2 - 10.1021/acssensors.0c02049
DO - 10.1021/acssensors.0c02049
M3 - Article
C2 - 33411533
AN - SCOPUS:85099665956
JO - ACS Sensors
JF - ACS Sensors
SN - 2379-3694
ER -