New materials characterization
DFT study of structural, elastic and electronic properties of new materials.
Description
In the latest years the carbon materials family of graphynes, two-dimensional carbon allotropes containing carbon atoms with sp and sp2 hybridization states, have become a center of research. Despite they were theoretically hypothesized in 1968, research on them was scarce for decades. However, scientific endeavors on this class of materials have recently bloomed essentially driven from theoretical predictions. Density Functional Theory (DFT) predicted the existence of Dirac cones in some graphynes exhibiting a higher charge carrier conductivity compared to graphene, which has been experimentally corroborated. Such a high carrier mobility can be used for practical materials; e.g. graphdiyne films have been used as a supporting material (or a substrate) to photocatalysts during methylene blue photodegradation, where the improved photocatalytic activity was explained by the higher charge transport and the better electronic coupling of graphdiyne with TiO2. Despite successful reports further research needs to be spurred by theoretical simulations on their fruitful possible applications.
In our group of research, we perform DFT calculations to theoretically predict new materials with interesting properties for applications in nanotechnology, catalysis among others.
Collaborations
Dr. Francesc Viñes (Dept. Materials Science and Physical Chemistry, UB), Dr. Sunkyung Kim (Dept. Chemistry, Sungkyunkwan, Suwon, South Korea and Dept. Basic Science, Korea Air Force Academy, Cheongju, South Korea), M.Sc. Antonio Ruiz Puigdollers (Università degli Studi di Milano-Bicoca, Milano, Italy).