To search for high-performance pi-conjugated donor molecules used in organic solar cells with heterojunction, Density Functional Theory (DFT) and TD-DFT using B3LYP/6-31 G(d,p) method were used to design and characterize three donor molecules (A2 - A1 - D - A1 - A2) type derived from IDIC (reference) based on indacinodithiophene. These donor molecules were designed by adding the acceptor groups: 2-methyl benzimidazole forming (D1), 2-methyl benzotriazole forming (D2), 2-1-3 benzothiadiazole forming (D3) to both ends of the reference compound IDIC. Their geometric, optoelectronic properties and quantum chemical parameters were examined. The energy driving force (ΔE_LUMO), the exciton binding energy (EB), the reorganization energy (RE) and the open-circuit voltage (Voc) were also calculated to give a basic insight into the performance of their cells. Because of their wide and red-shifted absorption, low (EB), low (RE) and high (Voc), the findings showed that these materials can be excellent candidates for photovoltaic applications.