Abstract
Employing self-interaction corrected density functional theory combined with the non-equilibrium Green’s function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.
Highlights
Organic electronics is expected to play a key role in future semiconductor industry, as it costs typically less to process an organic than an inorganic semiconductor[1]
Recent experiments have studied the charge transport through tetraphenyl and dipyrimidinyl-diphenyl molecular diodes[9, 19, 20], finding a pronounced rectification in the latter case, with a larger current in the direction from dipyrimidinyl to diphenyl. Since these observations suggest that the properties of the junction can be tuned by chemical substitution, we study the rectification behavior of a series of molecular diodes consisting of pyrimidinyl and phenyl rings, covalently bound to two electrodes
We find for the local density approximation (LDA) transmission through the tails of the highest occupied molecular orbital (HOMO) peaks at the Fermi energy, whereas the atomic self-interaction correction (ASIC) shifts those to lower energy
Summary
Employing self-interaction corrected density functional theory combined with the non-equilibrium Green’s function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Recent experiments have studied the charge transport through tetraphenyl and dipyrimidinyl-diphenyl molecular diodes[9, 19, 20], finding a pronounced rectification in the latter case, with a larger current in the direction from dipyrimidinyl (acceptor) to diphenyl (donor). Since these observations suggest that the properties of the junction can be tuned by chemical substitution, we study the rectification behavior of a series of molecular diodes consisting of pyrimidinyl and phenyl rings, covalently bound to two electrodes
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