Computational Science Center Seminar
"Computational Design of Bottom-Up Organic Nanoelectronics with Controlled Properties"
Presented by Vincent Meunier, Rensselaer Polytechnic Institute
Wednesday, May 22, 2013, 1 pm
John Dunn Seminar Room, Bldg. 463
Hosted by: Robert Harrison
The recent progress made in devising chemical methods for the synthesis of defect-free one-dimensional and two-dimensional organic nanosystems with reproducible properties has prompted an enormous interest in developing a quantitative understanding of the assembly process and the resulting intrinsic properties of the structures ad they interact with their environment. In this presentation, I will review a number of examples where theoretical nanoscience and computational sciences can be used to account for experimental findings and to predict emergent properties in a range of systems. Spin-depending electronic transport, thermoelectricity, heterostructures, chemical doping, effects of substrate, will be discussed and placed in the perspective of the general objective of designing materials with tailored properties. In each case, success and failure of atomistic theories, ranging from self-consistent tight-binding, density functional theory, and many-body perturbation theory, will be discussed within the context of current developments in their respective fields.