Nanotechnology and ab-initio simulations, with special topics in:

Molecular Electronics

The theory of single-molecule electronics aims at understanding the electron transport through lead-molecule-lead junctions based on single molecules. The purpose is 2-fold: on the one hand, the drive to miniaturisation prompts us to look for alternatives to the current technology. On the other, molecules are ideal test-beds to explore new phenomena at the nanoscale. Our expertise in the field includes a variety of effects in single-molecule junctions such as quantum interference, thermoelectrics, antiaromaticity and switches.

Biomolecular Electronics

This is a branch of molecular electronics focussed on biosystems such as amino acids, peptides, proteins and DNA. The unique properties of these systems make us foresee the possibility of employing them in electrical devices such as biocompatible implants, solar cells and sensors. Experiments have shown that many of these systems have incredible electron-transport properties but the exact mechanism is still unclear. Analysing the electronic structure of these systems and their possible conformational changes can contribute to clarifying this big puzzle. – Strongly correlated electron systems

Interfaces

The study of metal-metal and metal-oxide interfaces is crucial for many industrial applications. Providing guidelines for how to choose the materials for best matching is paramount. In this sense, computational simulations are crucial to explore the mechanical and electronical properties of these systems.