We report on a first principles analysis of quantum transport through molecular wires made of 4,4'bipyridine and 6-alkanedithiol contacted by Au electrodes. We investigate how charge transport is altered due to small structure changes at the molecule-electrode contacts. These changes include distance between the molecule and the contact, extra metal atoms at the Au surface, binding sites, molecular orientation, and bias voltages. By investigating hundreds of wires we extract a statistical picture on transport properties of the two different molecules. We compare quantitatively with the corresponding experimental data.
We discuss the application of the fullband cellular automaton (CA) method for the simulation of charge transport in several semiconductors. Basing the selection of the state after scattering on simple look-up tables, the approach is physically equivalent to the full band Monte Carlo (MC) approach but is much faster. Furthermore, the structure of the pre-tabulated transition probabilities naturally allows for an extension of the model to fully anisotropic scattering without additional computational burden. Simulation results of transport of electrons and holes in several materials are discussed, with particular emphasis on the transient response of photo-generated carriers in InP and GaAs. Finally, a discussion on parallel algorithms is presented, for the implementation of the code on workstation clusters.
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