High-Throughput Ab Initio Modeling of Charge and Spin Transport for Bio-Molecular-Electronics and Spintronics

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The two objectives of this research are to (i) create the theory and software that will make it possible to model the electron charge and spin transport through the bio-assembled, metal, nano-crystal, carbon nanotube, hybrid nanostructures that are being fabricated in laboratories around the world and to (ii) provide the basic understanding of the electron charge and spin transport through these novel hybrid systems. The approach is based on density functional theory as implemented in FIREBALL combined with non-equilibrium Green function theory (NEGF). The FIREBALL code will be enhanced to include models suitable for modeling semiconductors and spintronics, and it will be integrated with a NEGF algorithm. There is currently intense interest in bio-assembled nanosystems bringing together disparate materials such as metals, semiconductor nanocrystals, DNA, proteins, peptides, and carbon nanotubes. This interest is not only academic, but also shared and funded by the semiconductor industry through the MARCO Focus Center Research Program for possible future electronic applications. The research will provide training for several undergraduate and graduate students at UCR and BYU. The research will provide the Ph.D. thesis work at UCR for Mr. N. Bruque, a minority representative and Hispanic-American. The knowledge and software developed will be used in 3 graduate courses at UCR providing training in the concepts and modeling of bio-assembled nanosystems and spintronics. The software developed will be made available to the international research community. This availability will allow the discovery and development process to continue and progress after the completion of this project.