Etude par spectroscopie infrarouge de films minces d’oxydes fonctionnels intégrés sur silicium : apport des modélisations ab initio

Abstract : PbZr₁₋ₓTiₓO₃ (PZT) is a complex perovskite that has many properties, some of which are already used industrially. Thus, in spite of the toxicity of lead and its oxides, this material is still under extensive investigation. In this thesis, we are interested of both experimental and theoretical IR absorption spectroscopy of this compound. To do so, we used the CRYSTAL code, based on the Linear Combination of Atomic Orbitals method and periodic Density Functional Theory (LCAO-DFT) in order to facilitate the interpretation of experimental spectra, recorded on the AILES beamline of synchrotron SOLEIL. In this goal, we first studied the two building blocks of PZT: PbTiO₃ (PT) and PbZrO₃ (PZ). Our results are in very good agreement with what has already been done in the literature. We, thus, could carry out a precise interpretation of their absorbance spectra. Moreover, transferable parameters (in particular the basis set and the functional) have been determined and used to study PZT. The supercell method, coupled with a statistical analysis, provided promising results, comparable with experimental data and, thus, helpful for their interpretation. In order to make a step towards the real PT crystal, we started the simulation of ultrathin films and oxygen vacancies to investigate their effects on the IR absorption spectrum.
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Yoann Peperstraete. Etude par spectroscopie infrarouge de films minces d’oxydes fonctionnels intégrés sur silicium : apport des modélisations ab initio. Chimie théorique et/ou physique. Université Paris-Saclay, 2019. Français. ⟨NNT : 2019SACLS148⟩. ⟨tel-02180534⟩

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