Effecting the Donor Moieties on the Efficiency of D–π–A System Candidate for Optoelectronic Applications: A DFT Study

Document Type : Original Article


University of Kufa–College of Sciences–Department of Physics–Iraq, Najaf


The five conjugated D–π–A systems are theoretically analyses by applying the Density Functional Theory (DFT) and Time–Dependent Density Functional Theory (TDDFT) /6–311G (d, p)/B3LYP methodology for the ground and the exaction state at the gas phase. The Gaussian 09 software package was utilized to complete the computations with Gauss View 5.0. The various electron side groups were added as donor–moieties in D–π–A formation to discover highly efficient dyes for Dye-Sensitized Solar Cells (DCCs) applications. The structural, electronic, optoelectronic, photovoltaic, absorption, electronic excitation, dipole moment, regeneration, and electron injection characteristics of all designed systems have been reported. The results showed that the designed dyes have efficient properties such as: good delocalization of HOMO, LUMO with energy gab, effective electron injection, performance charge transfer, subsequent regeneration, large LHE, conversion efficiency, direction transition and strong photo sensitizing. Therefore, these results demonstration that the new D–π–A structures can be considered as a new candidate dye-sensitized for applications in organic solar cells.


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