Explication théorique de la vitesse de la conversion énergétique dans les cellules photovoltaïques organiques des dérivés nanostructure du fullerène C60. Etude DFT.

Abstract

The work presented in this master memory aims to carry out a comparative theoretical study of the kinetics of the DA reaction between unencapsulated fullerene (C60) and fullerene encapsulated by Li + (Li + @ C60) with 1,3 cyclohexadiene (C6H8). This reaction has been involved in a photovoltaic cell. The aim of this study is to highlight by computational predictions the effect of fullerene encapsulation by Li + on the rate of the conversion of solar energy into electricity. This study conducted using various computational calculations in: 1. Conducting a static study using the global indices of the conceptual DFT in the framework of showing the significant electrophilic power of the fullerene nanostructure, also showed the importance of the encapsulation of this nanoparticle by the Li + ion in the increased electrophilicity of Li + @ C60 and consequently the acceleration of the studied reaction. 2. Successfully examining the relationship between the HOMOdonneur-LUMOaccepteur energy gap and the DA reaction rate and consequently the speed of light conversion (a fast conversion implies a weak gap). 3. Realizing a mechanistic study of the kinetics of the DA reaction of fullerene involved in an organic photovoltaic cell. This study revealed that these reactions follow a synchronous concerted mechanism and encapsulation with Li + has no effect on the synchronicity of the reaction. In addition, Li + @ C60 reacted approximately 4942.15 times faster than that of C60. All these computational calculations well justify the experimental findings showing that fullerene encapsulated by Li + (Li + @ C60) and functionalized according to Diels-Alder transforms solar radiation 2400 times faster than unencapsulated C60.