Defect and Carrier Dynamics in Nanotubes under Electronic Excitations: Time-Dependent Density Functional Approaches

One of challenging application of carbon nanotubes is nano-scaled electronic device, in which precise control of defects and carriers is required in analogy of silicon-based technology. In this work, we show that optical excitations can be promising tools to analyze and control defects in nanotubes being alternative to conventional heattreatments. We performed ab initio calculations, which solve the time-dependent Schrödinger equations for electrons on real-time axis as well as classical Newton’s equations of motions for ions. This method is also useful to investigate carrier dynamics under finite temperatures. These works were done under collaboration with Prof. Angel Rubio, Prof. David Tománek, Dr. Savas Berber, and Miss Mina Yoon.