Vibrational spectroscopy in defected systems

The functional properties of materials are systematically and often dramatically affected by the presence of defects and disorder.

A classic example is the silicon semiconductor chip, whose properties are tuned thanks to controlled chemical doping to make n- and p-type regions for charge transport in transistors. 

This project aims at a fundamental understanding of the thermal and vibrational properties of microscopic defects in important nanostructured materials used in energy applications, specifically hydrogen production in transition metal poly-chalchogenides and photovoltaic electricity production in halide perovskites. Through synergistic defect, vibrational and thermal effects, the absorption of light and catalytic activity have been observed to increase for our target materials, but there is a great deal of uncertainty as to why. 

Through first principles methods and derived machine learning interatomic potentials, the team will have access to full microscopic detail on local reconstructions, spectroscopic, and transport properties. 

The teams at ULiege and UCLouvain are world leading experts in first principles calculation of electronic-vibrational couplings, and core developers of the Abinit, EPW, and TDEP software packages.