The current research includes proposed new organic nanostructures based on the anthracene’s molecule for the design organic solar cells .The studied compounds were designed by Gauss View 5.0.8 program, by applying the hybrid function B3LYP from the theory of density function with the basic functions 6-31G, the ground state and spectral properties of the studied compounds was studied, also time-dependent density function theory was applied to study the properties of the excited states for the studied compounds, several donors and acceptors group were added to the anthracene molecule with/without anchor atom (carbon atom), as well as molecule of titanium dioxide with symmetric and asymmetric bonds. The results demonstrated that these molecules can be used as organic sensitizers in solar cells because of the possibility that they will inject electrons into the conduction band of PC60BM and TiO2. Additionally, the molecules’ support in the development of more useful and efficient organic photovoltaic materials.
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