In this project we are proposing an atomistic scale investigation using the density functional theory to describe the effects of the incidence of a laser in silver based compounds of formula Ag2WO4, Ag2MoO4, Ag3PO4 and Ag4V2O7, with a view to the possible applications in devices physics at the nanoscale. The previous success of our group obtained by combining the laser and silver based compounds allows to achieve fundamental advances in, such as, nanomedicine and nanotecnology. These results allow us to continue concentrating our efforts on this topic and to analyze the open questions, such as the effects of the modification of the atomic coordination after the laser incidence. In addition, among the different effects of the laser action, we can highlight the modification of the structural properties, leading to the formation of silver nanoparticles and vacancies on the surface of the host material and, consequently, modifying the electronic properties of the system. In addition, the analysis of the adsorption sites, as well as the work function, before and after the formation of the silver nanoparticles, will guide the next steps, in which the normal vibrational modes will be investigated. Thus, an atomistic investigation via first principles is crucial to the deep understanding of experimental measurements, which will allow to direct the results in a view of the technological applications. Thus, the obtaining of the desired results and their understanding will contribute significantly to the nanodevices field, which will be properly reported, adding experience to the knowledge of the candidate.
News published in Agência FAPESP Newsletter about the scholarship: