Explanation of the energy conversion rate in Organic photovoltaic cells of the fullerene Nanostructure derivatives. A density functional theory study
The chemistry of fullerene nanostructures has undergone a remarkable development since their discovery in 1985. This development can be attributed to the numerous applications of these species in materials science, in biomedicine and especially in photovoltaic solar cells. As a result, chemists have designed a number of synthetic procedures for new fullerene derivatives to control or tune their properties. In the family of fullerenes, the two most studied compounds are unquestionably the C60 and, to a lesser extent, the C70. Already possessing exceptional properties, these two nanostructures have an electrophilic character sensitive to nucleophilic attacks by cycloadditions and have thus been functionalized in multiple ways. In this work, we will study the kinetics of the Diels-Adler reaction of fullerene  with 1,3-cyclohexadiene and see the effect of the inclusion of the Li + catalyst in the C60 cavity (symbolized by Li + @ C60). Experimental results show that Li + @ C60 transforms solar radiation into electrical energy 2400 times faster at 303 K compared to empty C60 (show the figure 1). To explain this rate of energy conversion, we will conduct a kinetic study using different theories of chemical reactivity.
Keywords - Organic Photovoltaic cells, Fullerene nanostructures, DFT calculations, Diels-Alder reaction.