Abstract
In this paper, we have used the DFT for study a new copolymer based on Poly(vinyl)carbazole (PVK) and Pyrrole (Py) to investigate polymers with precisely defined molecular architecture and to better explore, we suggest in this work theoretical research supported by experimental results of the synthesis and properties of this copolymer. The wish is to suggest an oligomer model that reflect properties of copolymer. Subsequently, we have used these quantum chemical calculations to supply a complete characterization of the molecular geometry, electronic structure, and spectroscopic characteristics of this oligo- mer. We have determined the photovoltaic properties to test the possibility of proposing this oligomer or the corresponding copolymer for applications in the field of organic solar cells.
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