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This work proposes a theoretical study of the geometric and optoelectronic properties of some dendritic macromolecules consisting mainly of thiophene and carbazole. First, calculations were performed on a basic molecule called G2TTPG2 3T using the density functional theory (DFT) and varying between 5 different quantum methods to be able to choose the most appropriate which will then be applied to the derivatives of this molecule during the rest of this work, these derivatives were obtained by grafting the following groups: CN, EDOT-S, OH, OHOH, EDOT, F. The objective of this work is to study the effect of this chemical modification, better explore the structure-property relationship and also to search for compounds with the best optoelectronic properties in order to present them for synthesis. The results obtained reveal that the substitution by some groups has reduced the energy of the gap, decreased inter-cyclic distances and increased the value of the open circuit voltage.

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