Skip to Main content Skip to Navigation
Theses

Approches théoriques pour les cellules photovoltaïques : étude des effets de substitution, du greffage et de la géométrie sur les propriétés optiques des sensibilisateurs

Abstract : This thesis is composed of two parts. In the first part, we studied the efficiency of a series of seven organic sensitizers based on the porphyrins employed in water splitting dye sensitized photoelectrochemical solar cells WS-DESPCs. Modeling of the optoelectronic properties was performed using different methods of quantum chemistry, by comparing them directly with the experimental data. We determined the vertical excitation energies of Qx and Qy bands, the adiabatic excitation energy E0-0, the ground state oxidation potential GSOP and excited state oxidation potential ESOP. In addition, we have modeled the aggregation of the dye on the TiO2 semi-conductor surface. The performance of DFT in predicting optoelectronic properties is evaluated by employing various exchange-correlation functionals with different amounts of Hartree-Fock exchange and different combinations of correlation functional. In the second part, we analyzed the influence of structural properties on electronic and optical properties of one model of iron complex (II). The aim of this study is to examine the bite angle effect on the excited states. This allowed us to determine the optimal value of the bite angle in order to maximize the electronic injection into the conduction band of the semi-conductor. Thus, we analyzed the natural transition orbitals NTOs (occupied and virtual) and the quantum mechanism descriptor φs.
Complete list of metadatas

Cited literature [294 references]  Display  Hide  Download

https://hal.univ-lorraine.fr/tel-02949213
Contributor : Thèses Ul <>
Submitted on : Friday, September 25, 2020 - 2:12:02 PM
Last modification on : Saturday, September 26, 2020 - 3:25:52 AM

File

DDOC_T_2020_0041_DAOUDI.pdf
Files produced by the author(s)

Identifiers

  • HAL Id : tel-02949213, version 1

Collections

Citation

Syrine Daoudi. Approches théoriques pour les cellules photovoltaïques : étude des effets de substitution, du greffage et de la géométrie sur les propriétés optiques des sensibilisateurs. Chimie théorique et/ou physique. Université de Lorraine; Université de Tunis El Manar, 2020. Français. ⟨NNT : 2020LORR0041⟩. ⟨tel-02949213⟩

Share

Metrics

Record views

53

Files downloads

21