Tuning the electron transport and accepting ability of dyes via introducing different π-conjugated bridges and acceptors for DSSCs.
Li Y1, Sun C2, Song P3, Ma F, Yang Y4.
Chemphyschem. 2016 Dec 25. doi: 10.1002/cphc.201601101. [Epub ahead of print]
A series of dyes, containing thiophene and thieno[3,2-b]thiophene as π-conjugated bridges and six kinds of groups as electron acceptors, were designed for dye-sensitized solar cells. The ground and excited state properties of designed dyes were investigated via density functional theory and time-dependent DFT, respectively. Moreover, the parameters affecting the short-circuit current density and open circuit voltage were calculated to predict the photoelectric performance of dye. In addition, charge difference density were presented via three-dimensional (3D) real-space analysis method to investigate the electron injection mechanism in the complexes. Research shows that the longer conjugated bridge would inhibit the intramolecular charge transfer, thereby affecting the photoelectrical properties of DSSCs; owing to the lowest chemical hardness, largest electroaccepting power, μ_normal and 〖∆E〗_CB, the dye with (E)-3-(4-(benzo[c][1,2,5]thiadiazol-4-yl)phenyl)-2-cyanoacrylic acid (TCA) acceptor group would exhibit the prominent photoelectric property among the designed dyes.© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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