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QUANTUM MODELING OF HYBRID SYSTEMS FOR MOLECULAR MEMORIES

Adrian Calborean 1
1 RICC - Reconnaissance Ionique et Chimie de Coordination
SYMMES - SYstèmes Moléculaires et nanoMatériaux pour l’Energie et la Santé : DRF/INAC/SYMMES
Abstract : The general context of this work is the development of new electronic devices that utilize charge storage properties of redox-active molecules for memory applications. A collaborative approach involving both fundamental research in our laboratory and applied research teams from the CEA/LETI has lead to the design of hybrid systems for molecular memories. Monolayers of redox-active molecules are formed on the semiconductor Si surface and the stable charged states of the molecules are utilized to store information. Our purpose was to understand the main parameters (molecule, linker) which govern the charge transfer between semiconducting Si surface and redox molecules and the electrical behaviour of such systems. The main objective of this thesis has thus been to develop Density Functional Theory approaches to describe the electronic properties of redox-active molecules and hybrid systems for the purpose of information storage. The first axis was dedicated to the modeling of redox processes of molecules such as metalloporphyrins with bistability properties. The second part was devoted to the study of redox-active molecules grafted on Si surface. Due to the hybrid nature of the latter systems, two approaches were developed. One was based on a molecular description, using Si agregates in place of a Si surface, yielding a molecular orbital description of some relevant features: Homo-Lumo gaps, charge localization or structural properties. The other approach was focused on periodical calculations, with molecules grafted on ‘infinite' Si surface. The resulting DOS were compared to molecular results, and discussed in the light of experimental data on electrical properties.
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Adrian Calborean. QUANTUM MODELING OF HYBRID SYSTEMS FOR MOLECULAR MEMORIES. Material chemistry. Université Joseph-Fourier - Grenoble I, 2009. English. ⟨tel-00485723⟩

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