Publications

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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.

High-power spallation neutron sources offer a unique opportunity to gather critical measurements on the very early transient displacement damage in semiconductors. This paper discusses the important attributes of spallation neutron facilities used for investigating the transient radiation hardness of semiconductors. By comparing the attributes of some different types of radiation facilities currently used for semiconductor damage characterization, a new and important role for spallation neutron sources is identified. Comparisons are made between the attributes of the spallation neutron source and fast-burst reactors, water-moderated reactors, ion microbeams, and electron accelerators. By incorporating electromagnetic shielding, photocurrent shunts and new experimental techniques, testing at spallation neutron sources has permitted the earliest measurements of transient gain to be lowered from the previous time of 250 μs, achieved at fast-burst reactors, to 8 μs. This is over a factor of 30 improvement in the test capability. © 2006 Elsevier B.V. All rights reserved.

We report improved measurements of the temperature-dependent cross sections for the quenching of fluorescence from the A +2 (v′ =0) state of NO. Cross sections were measured for gas temperatures ranging from 294 to 1300 K for quenching by NO (X Π2), H2 O, CO2, O2, CO, N2, and C2 H2. The A +2 (v′ =0) state was populated via two-photon excitation with a picosecond laser at 454 nm, and the decay rate of the fluorescence originating from A +2 (v′ =0) was measured directly. Thermally averaged quenching cross sections were determined from the dependence of the fluorescence decay rate on the quencher gas pressure. Our measurements are compared to previous measurements and models of the quenching cross sections, and new empirical fits to the data are presented. Our new cross-section data enable predictions in excellent agreement with prior measurements of the fluorescence lifetime in an atmospheric-pressure methane-air diffusion flame. The agreement resolves discrepancies between the lifetime measurements and predictions based on the previous quenching models, primarily through improved models for the quenching by H2 O, CO2, and O2 at temperatures less than 1300 K. © 2006 American Institute of Physics.

The optical properties of solution-grown ZnO nanorods were investigated using photolumincscence and cathodoluminescence. The as-grown nanorods displayed a broad yellow-orange sub-band-gap luminescence and a small near-band-gap emission peak. The sub-band-gap luminescence can only be observed when exciting above band gap. Scanning cathodoluminescence experiments showed that the width of the sub-band-gap luminescence is not due to an ensemble effect. Upon reduction, the sub-band-gap luminescence disappeared and the near-band-gap emission increased. Compared to ZnO powders that are stoichiometric and oxygen deficient, we conclude that the yellow-orange sub-band-gap luminescence most likely arises from bulk defects that, are associated with excess oxygen. © 2006 American Institute of Physics.

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.

The next generation of electronic devices will be developed at the nanoscale and molecular level, where quantum mechanical effects are observed. These effects must be accounted for in the design process for such small devices. One prototypical nanoscale semiconductor device under investigation is a resonant tunneling diode (RTD). Scientists are hopeful the quantum tunneling effects present in an RTD can be exploited to induce and sustain THz frequency current oscillations. To simulate the electron transport within the RTD, the Wigner-Poisson equations are used. These equations describe the time evolution of the electrons' distribution within the device. In this paper, this model and a parameter study using this model will be presented. The parameter study involves calculating the steady-state current output from the RTD as a function of an applied voltage drop across the RTD and also calculating the stability of that solution. To implement the parameter study, the computational model was connected to LOCA (Library of Continuation Algorithms), a part of Sandia National Laboratories parallel solver project, Trilinos. Numerical results will be presented. © World Scientific Publishing Company.