Schiavo, Eduardo (2020) Development and Applications of First Principles Approaches for Heterogeneous Functional Materials. [Tesi di dottorato]

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Abstract

In recent years, we have observed a fast advancement of computational techniques applied to chemistry. Thanks to the improvement of computing resources and the refinement of theoretical models, computational tools have become useful in many fields of chemistry and materials science. The level of microscopic insight that can be achieved with such methods can help the interpretation of experimental results and guide the design of new systems and devices. When treating complex, multicomponent and heterogenous systems, the understanding of the interplay between the different moieties can really boost their development. However, sometimes such complex systems push the current computational approaches to their limit. New techniques will be needed to overcome such limitations. In this thesis we address different systems, mostly in the field of solar energy conversion, using density functional theory (DFT) based methods to investigate their properties and how these reflect on the light conversion and catalytic capabilities of these materials. In some cases the current computational tools are not suitable to do that. For this reason, a part of this thesis work is devoted to the development of new approaches that can overcome some very well-known limitations of DFT.

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