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