Predicting the morphology of organic molecular thin-films on substrates

One of the longest-standing issues in the development of advanced molecular materials for applications in technology concerns the following question: how does the molecular structure affects the properties of the “aggregated” materials? Generally speaking, this question is at the basis of crystal structure prediction (CSP). The relationship between molecular structure and, for example, solid-state packing, […]

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Designing new materials for stable, efficient, inexpensive solar cells: from modelling to industrial scale-up

Efficient and direct conversion of sunlight into electricity is definitely attractive. Latest promising technologies for the development of photovoltaics devices are based on perovskite solar cells (PSCs), which exhibit a power conversion efficiency above 20%. PSCs are essentially a sandwich of several ultra-thin (sub-micron) layers of different materials combined together, forming a thin-film. The surface […]

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