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Theoretical Solid-State Physics

Research interests

The macroscopic properties (such as colour, hardness, electrical and thermal conductivity) of materials are determined by the movement of atoms and electrons on the microscopic scale. A detailed quantitative understanding of the atomic and electronic structure is therefore necessary for the design and use of novel functional materials. In our group we investigate semiconducting and nanostructured materials (graphene, nanotubes, nanocrystals) that have potential use in light-harvesting and light-emitting devices as well as in nano-electronics. We use ab-initio approaches (Density-Functional Theory and Many-Body Perturbation Theory) and semi-empirical (Tight-Binding) approaches for the calculation of electronic band structures. Electronic and vibrational excitations are calculated for the quantitative analysis of different spectroscopy methods such as optical absorption, luminescence, and Raman spectroscopy.

Currently, we focus on the following three activities:

1/ Electronic properties of defect states in chalcopyrites (for photovoltaics applications) and other semiconductors.

Different point defects in a single layer of hexagonal boron nitride

Different point defects in a single layer of hexagonal boron nitride

2/ Theoretical spectroscopy of layered materials: hexagonal boron nitride (BN), molybdenum disulfide (MoS2 ), graphene in interaction with metallic and insulating substrates.

Excitonic wave function in hexagonal boron nitride

Excitonic wave function in hexagonal boron nitride

3/ Optical and vibrational properties of lead-chalcogenide (PbS,PbSe,PbTe) nanocrystals.

Vibrational mode of graphene on a Ni(111) surface

The work takes place in close collaboration with experimental groups at the University of Luxembourg and elsewhere. The group forms a research team within the European Theoretical Spectroscopy Facility (http://www.etsf.eu).