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DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells

BACKGROUND: Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the perf...

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Detalles Bibliográficos
Autores principales: Bourass, Mohamed, Benjelloun, Adil Touimi, Benzakour, Mohammed, Mcharfi, Mohammed, Hamidi, Mohammed, Bouzzine, Si Mohamed, Bouachrine, Mohammed
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5084391/
https://www.ncbi.nlm.nih.gov/pubmed/27843488
http://dx.doi.org/10.1186/s13065-016-0216-6
Descripción
Sumario:BACKGROUND: Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor group was 2-cyanoacrylic for all compounds, whereas the electron donor unit was varied and the influence was investigated. METHODS: The TD-DFT method, combined with a hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) in conjunction with a polarizable continuum model of salvation (PCM) together with a 6-31G(d,p) basis set, was used to predict the excitation energies, the absorption and the emission spectra of all molecules. RESULTS: The trend of the calculated HOMO–LUMO gaps nicely compares with the spectral data. In addition, the estimated values of the open-circuit photovoltage (V(oc)) for these compounds were presented in two cases/PC(60)BM and/PC(71)BM. CONCLUSION: The study of structural, electronics and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials.