Quantum Transport Through Tunable Molecular Diodes

Tobechukwu Joshua Obodo, Altynbek Murat, Udo Schwingenschlögl

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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.
Original languageEnglish (US)
JournalScientific Reports
Issue number1
StatePublished - Aug 4 2017

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