Ab initio Calculations, a way for the development of new materials

by Julian Correa (Dept Ciencias Físicas Universidad Andres Bello Santiago de Chile)

Monday 10 Dec 2012, 10:00 → 11:00 America/Bogota

LL401/402 (Esc Física UIS)

The ab initio calculations are an effective tool for the study of the physical properties of the nanostructures. For this reason, we employ them to studied the structural and opto-electronic properties of carbon nanostructures. These nanostructures shown new physical properties that could be employed to develop optoelectronic devices. In this talk, we will make a small introduction to density functional theory and we will show the main results obtained in our research projects. For example, the functionalization of carbon nanotubes with molecules like macrocycles, is an interesting field of research because of their possibilities as light harvesting devices. In fact, these complexes allow of creation of electron-hole pairs under irradiation of visible and ultraviolet light. In this context, the knowledge of the structural and optoelectronic properties of this type of system is fundamental to determine its possibilities as a solar cell. On the other hand, the increasing interest on nanoscience and nanotechnology has evidenced the importance of the scanning tunneling microscope (STM) to explore the nature at atomic scale. The graphene, a novel layered material with potential technological applications has been intensively characterized by STM techniques and has revealed a surprising behavior: edge states at layer borders, superstructures and Van Hove Singularities, the ab initio calculations help understand these behaviors.