About us

 Group Leaders: Filippo De Angelis & Simona Fantacci

Scientific and technological research and development is the engine of the “green revolution” which is driving the world economy towards a sustainable growth on a grand scale. Renewable energy sources and low cost devices which use high technology and smart materials for specific functions, are topics of great relevance for academic and industrial research. A global challenge is to capture and use solar energy for a sustainable development and to use the produced energy for low-cost, low-consumption lighting solutions. In this respect, Dye-Sensitized Solar cells (DSC) and Organic Light-Emitting Diodes (OLED) represent valuable examples of both technologies, that can also be integrated into a unique photonic device. Moreover, efficient non linear optical chromophores can be integrated into bulk materials employed in photonic and electrooptical devices, telecommunications, and optical data storage and processing, further expanding the aim and scope of photonic devices.

In molecular and material science, modeling and computer simulation have gained a central role thanks to the exponential growth of computing. Nowadays high-performance computers permit the theoretical study of systems of large dimensions and increasing complexity with unprecedented accuracy and molecular modeling is currently employed for (i) understanding the properties of materials at the atomistic and molecular level; (ii) identifying and rationalizing the fundamental chemical processes which mimic complex environments such as surfaces and heterointerfaces; (iii) guiding the synthesis and production of new materials via molecular design; (iv) designing and optimizing nanosystems for a variety of applications ranging from electronics to energy conversion and storage to the development of materials with specific target properties.

Our group has set up over time an integrated computational strategy based on a combination of different codes and techniques rooted on Density Functional Theory (DFT) in the study of solar energy devices. The interplay between theory and experiments has guided our own research in the last few years, thanks to the solid collaboration with Md. K. Nazeeruddin and M. Grätzel, both at EPFL, Switzerland. While theoretical and computational advances constitute the basis for successful simulation of complex systems, such as DSC, it is only by the continuous exchange of ideas and information between theory and experiment that we expect substantial impulse and new ideas able to revolutionize the field of Dye-Sensitized Solar Cells.