Abstract
Research in the field of Materials Science has advanced enormously in recent years, from an essentially applied, engineering-related approach to a position where it has great impact in other areas, including Physics, Chemistry, and Biology. This is mostly due to the advancement of theoretical and experimental techniques that have allowed us to probe, and interact with matter at the atomic and molecular scale.This project intends to work in this niche of atomic scale materials design, unveiling their properties, searching for new materials and developing even more advanced methodologies for their treatment and understanding. The project will focus mainly on the properties of surfaces and interfaces, studying emerging phenomena. Particularly, we will set our attention on: 1) the study of topological insulators when interfaced with other materials; 2) the study of the interface between solids and liquids, focusing on energy applications, such as photoelectrochemistry and oil physics; 3) the study of low-dimensional materials when in contact with other systems including biological ones; 4) the study of optical processes in interfaced materials and heterostructures for designing next-generation solar cells In this joint experimental/theoretical endeavor we will use state-of-the-art techniques. From the theoretical side, materials design will be achieved by big data methods in Materials Science, which includes the use of large material repositories and the development of "high throughput" codes, scanning different families of materials. Candidates with appropriate properties will then be more thoroughly studied using classical (molecular dynamics) and quantum (density functional theory) methods. These materials will also be studied experimentally involving techniques of nano and micro synthesis of semiconductor and magnetic materials, and their interaction with biomolecules and organic molecules. (AU)
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