Quantum Transport Through Tunable Molecular Diodes
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Updated: Feb 25, 2026

Silicon Metal-oxide-semiconductor Quantum Dots for Single-electron Pumping
Published on: June 3, 2015
Joshua Tobechukwu Obodo1, Altynbek Murat1, Udo Schwingenschlögl2
1King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal, 23955-6900, Saudi Arabia.
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.
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