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Ab-initio electronic structure calculations for energy-producing systems : hydrogen-metal interaction in fusion science and hybrid organic-inorganic heterostructures for solar cells applications

par Elodie PICO - publié le

Directeur de thèse : Yves Ferro ; yves.ferro
Co-directrice : Elena Cannuccia ; elena.cannuccia

A PhD fellowship is available at Aix-Marseille University in the Laboratory Physique des Interactions Ioniques et Moléculaires (PIIM). The subject is twofold : the first part is related to fusion science, the second one lies in the field of photovoltaic cells.
Skills and expertise have been developed at PIIM for decades in the field of plasma-material interaction in nuclear fusion devices. ITER - International Thermonuclear Experimental Reactor - is built in Cadarache close to Marseille ; it is designed to demonstrate the feasibility of a controlled nuclear fusion on earth for the production of a clean and sustainable energy. However, several issues remain open. In particular, the plasma-material interaction damages the surface of the vessel, increases the risk of hazard and prevents fusion to occur. The first purpose of this PhD thesis is then to investigate the interaction of hydrogen with tungsten by means of electronic structure calculations within the Density Functional Theory (DFT). Since DFT method is limited to simulate systems at zero temperature, this approach will be complemented by a statistical approach in order to yield temperature-dependent results directly comparable with experimental data [1].
The second part is exploratory and will be focused in the field of Hybrid Organic-Inorganic Perovskites (HOIP) [2]. The crystal structure of perovskite is typically made of ABX3 units. Three-dimensional HOIPs with relatively small organic cations have been suggested as a novel class of low-cost solution-processable materials for high efficiency hybrid photovoltaic cells. Moreover, their controllable band gap enhances the versatility of their applications. In order to control the band gap and tune it according to the suitable applications, we propose to accomplish a computer modeling of their electronic and structural properties using quantum mechanical methodologies in the framework of Density Functional Theory (DFT) and post DFT methods.
The appointed candidate will be integrated in a team having long-standing expertise in that field, and will interact with many collaborators working together on the same topics in the experimental and theoretical field as well. We are looking for a candidate with a background in theoretical solid-state chemistry or physics and in quantum mechanics. The knowledge of DFT would be appreciated.

[1] N. Fernandez, Y. Ferro*, and D. Kato, Acta Mater. 94 (2015) 307-3018
[2] Kojima, A. ; Teshima, K. ; Shirai, Y. ; Miyasaka, T. Organometal Halide Perovskites as Visible-Light Sensitizers for Photo-voltaic Cells. J. Am. Chem. Soc. 2009, 131, 6050 – 6051