All my research activities use the density functional theory (DFT) and its time dependent extension (TD-DFT).
1- Materials used in photovoltaic and photocatalysis.
I work on the computation of electronic properties (bandgap, dielectric constant, exciton binding energy) of semiconductors to determine if they can be used in photovoltaic and photocatalytic devices. These studies are related to several semiconductor families including oxides, oxynitrides (SrTaO2N), oxysulfides (BiCuOS), carbonitrides (C3N4)... In parallel, I study the water oxidation mechanism to develop new inorganic co-catalysts for Oxygen Evolution Reaction. The objective is to model the mechanism of water oxidation on the surface of an oxyde using quantum electrochemical approaches taking into account the electrochemical potential in the calculation. These investigations are performed in collaboration with Pr. Kazuhiro Takanabe (Tokyo university, Japan).
With these investigations on photocatalysis, the group of theoretical chemistry of the laboratory of chemistry of ENS Lyon is member of the GDR Solar Fuels.
2- Intersystem Crossing in heavy atom free chrmophore.
After working on dyes used in dye-sensitized solar cells, my research activities in the field of organic chromophores focus now on the investigation of the S1-T1 intersystem crossing induced by molecular conformation without the use of a heavy atom. I am using, developping and rationalizing concepts allowing to induce a strong spin-orbit coupling between S1 and T1 such as the use of "n→π*" transition, the twisting induced triplet state population or the dimerization.
3- Tenebrescence of sodalite.
Tenebrescence is the word used by geologists for photochromism. Sodalites are natural minerals from the aluminosilicate family whose representatives display a photochromic behaviour (passage from a non coloured form to a purple form after UV exposure). We investigated the mechanisms involved in this phenomenon by DFT and TD-DFT in molecular and periodic approaches. These studies confirmed that the purple colour comes from a trapped electron whose transitions are sensitives to the environment and a vibronic coupling.