Vibronic Interactions in Semiconducting and Metallic Quantum Dots, Carbon Nanotubes, and Graphene Nanoribbons: Time-Domain Ab Initio Studies

摘要

Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing the electronic and vibrational dynamics in a variety of novel materials, including carbon nanotubes (CNTs), graphene nanoribbons (GNR), quantum dots (QDs), conducting polymers, inorganic semiconductors and molecular chromophores. We have developed state-of-the-art non-adiabatic molecular dynamics techniques and implemented them within time-dependent density functional theory in order to model the ultrafast photoinduced processes in these materials at the atomistic level, and in real time.