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First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices

Physical Review B - Condensed Matter and Materials Physics

Kim, Yong H.; Tahir-Kheli, Jamil; Schultz, Peter A.; Goddard, William A.

We report on the development of an accurate first-principles computational scheme for the charge transport characteristics of molecular monolayer junctions and its application to hexanedithiolate (C6DT) devices. Starting from the Gaussian basis set density-functional calculations of a junction model in the slab geometry and corresponding two bulk electrodes, we obtain the transmission function using the matrix Green's function method and analyze the nature of transmission channels via atomic projected density of states. Within the developed formalism, by treating isolated molecules with the supercell approach, we can investigate the current-voltage characteristics of single and parallel molecular wires in a consistent manner. For the case of single C6DT molecules stretched between Au(111) electrodes, we obtain reasonable quantitative agreement of computed conductance with a recent scanning tunneling microscope experiment result. Comparing the charge transport properties of C6DT single molecules and their monolayer counterparts in the stretched and tilted geometries, we find that the effect of intermolecular coupling and molecule tilting on the charge transport characteristics is negligible in these devices. We contrast this behavior to that of the π -conjugated biphenyldithiolate devices we have previously considered and discuss the relative importance of molecular cores and molecule-electrode contacts for the charge transport in those devices. © 2006 The American Physical Society.

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TYPE Journal Article YEAR 2006
ScopusOSTI

Parallel parameter study of the Wigner-Poisson equations for RTDs

Computers and Mathematics with Applications

Lasater, M.S.; Kelley, C.T.; Salinger, Andrew G.; Woolard, D.L.; Zhao, P.

We will discuss a parametric study of the solution of the Wigner-Poisson equations for resonant tunneling diodes. These structures exhibit self-sustaining oscillations in certain operating regimes. We will describe the engineering consequences of our study and how it is a significant advance from some previous work, which used much coarser grids. We use LOCA and other packages in the Trilinos framework from Sandia National Laboratory to enable efficient parallelization of the solution methods and to perform bifurcation analysis of this model. We report on the parallel efficiency and scalability of our implementation. © 2006 Elsevier Ltd. All rights reserved.

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TYPE Journal Article YEAR 2006
ScopusOSTI
Results 9251–9275 of 9,998
Results 9251–9275 of 9,998