Bulk heterojunction solar cells have attracted scientific and economic interest in recent years, and have just been one of the future photovoltaic technologies to produce energy at low cost. To study the electronic and geometric properties of a novel conjugated polymer called r-PTTDPP50, which is formed from a derivative of diketopyrrolopyrrole (DPP), thiophene conjugated side chain and 2, 5-bis (trimethylstannyl) thiophene, functional density theory (DFT) has been used with several methods such as B3LYP, PBEPBE, B3PW91 and mPW1PW91 and the basis set 6-31G (d, p),to obtain the most appropriate method. The absorption properties have been obtained by the CAM-B3LYP method. Then, the functional tests giving the closest result to the experimental ones will be used to propose other structure candidates for applications in the domain of organic electronics. This research has been used to conduct next syntheses to compounds more helpful as active materials in optoelectronic.

近年来，块状异质结太阳能电池吸引了科学和经济兴趣，并且只是未来以低成本生产能源的光伏技术之一。为了研究新型共轭聚合物r-PTTDPP50的电子和几何性质，该聚合物由二酮吡咯并吡咯（DPP），噻吩共轭侧链和2,5-双（三甲基锡烷基）噻吩的衍生物形成，功能密度理论（DFT）已与多种方法（例如B3LYP，PBEPBE，B3PW91和mPW1PW91）以及基础集6-31G（d，p）一起使用，以获得最合适的方法。吸收特性已经通过CAM-B3LYP方法获得。然后，功能测试与实验结果最接近的功能测试将用于为有机电子领域的应用提出其他候选结构。这项研究已用于进行下一步合成，以合成更有用的化合物作为光电活性材料。