Electronic Structure and Electron Transport in Carbon-Based Nanosystems

Electronic Structure and Electron Transport in Carbon-Based Nanosystems
Jerry Bernholc
Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, North Carolina, United States
bernholc@ncsu.edu
The development of molecular-scale devices and circuits can be significantly enhanced by predictive simulation and by formulating generic principles that will aid in their design. This talk describes three recent examples: (i) We discuss the electronic structure and spin polarization of nitrogen-doped carbon nanoribbons, which are candidate materials for ultrahigh speed electronics. It turns out that only certain classes of nearly perfect nanoribbons are suitable for devices. (ii) We investigate electron transport in DNA and the effects of base-pair matching, solvent and counterions. All of these dramatically affect the conductivity of the system, which explains the wide range of results observed experimentally. (iii) We consider molecular sensors based on carbon nanotubes and describe configurations based both on direct attachment (physisorption and chemisorption) and indirect functionalization via covalent and non-covalent linkers. In collaboration with Y. Li, B. Tan, J. Jiang, M. Hodak, W. Lu and P. Boguslawski.