Time-dependent transport through molecular junctions.
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We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an ac bias--by combining a solution for Green's functions in the time domain with electronic structure information coming from ab initio density functional calculations. We find that the short time response depends on lead structure, bias voltage, and barrier heights both at the molecule-lead contacts and within molecules. Under a low frequency ac bias, the electron flow either tracks or leads the bias signal (resistive or capacitive response) depending on whether the junction is perfectly conducting or not. For high frequency, the current lags the bias signal due to the kinetic inductance. The transition frequency is an intrinsic property of the junctions.
Published Version (Please cite this version)10.1063/1.3435351
Publication InfoKe, SH; Liu, R; Yang, W; & Baranger, HU (2010). Time-dependent transport through molecular junctions. J Chem Phys, 132(23). pp. 234105. 10.1063/1.3435351. Retrieved from https://hdl.handle.net/10161/3356.
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Professor of Physics
The broad focus of Prof. Baranger's group is quantum open systems at the nanoscale, particularly the generation of correlation between particles in such systems. Fundamental interest in nanophysics-- the physics of small, nanometer scale, bits of solid-- stems from the ability to control and probe systems on length scales larger than atoms but small enough that the averaging inherent in bulk properties has not yet occurred. Using this ability, entirely unanticipated phenomena ca
Philip Handler Distinguished Professor of Chemistry
Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum mechanical calculations of large systems and carrying out quantum mechanical simulations of biological systems and nanostructures. His group has developed the linear scaling methods for electronic structure calculations and more recently the QM/MM methods for simulations of chemical reactions in enzymes.
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