QnTM: Quantum Mechanics of Electron and Spin Transport in Single Molecular Nanodevices

University Of South Florida, Tampa FL

Investigators

Abstract

Molecular nanoelectronics is a new and highly promising field of research with tremendous opportunities for fundamental scientific advances as well as for technological breakthroughs in physical design and realization of novel computing and information processing. To fully utilize these unique opportunities for development of a new generation of computational hardware the fundamental mechanisms of charge and spin transport in single molecules must be understood. This project will further advance the field of novel nanoscale architectures and system technologies by establishing predictive capability to model quantum mechanically the electron and spin- transport properties of single molecule organic devices as well as their relationship to the atomic and electronic properties. The PI will develop a first-principles quantum-mechanical theory of electron and spin transport in organic molecules attached to metallic electrodes and predict from first-principles their current-voltage characteristics including spin-polarization of the conductance. The mechanisms and new approaches for control and manipulation of the spin-polarization of an electron current will be studied. First-principles modeling of electron and spin transport in specific metal/organic molecule/metal junctions will be performed to study the chemistry and bonding at the metal/molecule interface as well as their influence on transport properties. Knowledge of structure-property relationships between molecular structures and spin-dependent conductance will provide a unique opportunity to guide future experiments by suggesting new molecular structures for chemical synthesis and transport measurements. The project will have an extensive educational impact by training a graduate student, postdoctoral associate and an undergraduate student in a technologically important area.