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• W2971305430 endingPage "3134" @default.
• W2971305430 startingPage "3134" @default.
• W2971305430 abstract "On the basis of thieno(3,2-b)thiophene and dithieno[3,2-b:2′,3′-d]thiophene (T2 and T3 moieties) as π-linker, the A, D and S series dyes were designed to investigate the effect of the introducing N+ as an “electron trap” into T2 and T3 on the properties of the dyes. The optimized structures, electronic and optical properties were investigated by the density functional theory (DFT) and time-dependent DFT (TD-DFT). The results show that the properties of the dyes are sensitive to the N+ position in π-linkers. D series dyes with electron-withdrawing units located near the donor have better properties than the corresponding A series with the electron-withdrawing units located near the acceptor. For A and D series, the N+ modified dye named T2N+1-d displays the largest red shift of the UV–vis absorption, the maximum integral values of the adsorption-wavelength curves over the visible light, the highest light harvesting efficiency (LHE, 0.996), and the strongest adsorption energy (−44.33 kcal/mol). T2N+1-d also has a large driving force of hole injection (ΔGinj, −0.74 eV), which results in a more efficient hole injection. Bearing a lengthier π-linker than T2N+1-d, the properties of T2N+1-s are further improved. T2N+1-d moiety or its increased conjugated derivatives may be a promising π-linker." @default.
• W2971305430 created "2019-09-05" @default.
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• W2971305430 date "2019-08-28" @default.
• W2971305430 modified "2023-10-04" @default.
• W2971305430 title "Effect of Nitrogen Cation as “Electron Trap” at π-Linker on Properties for p-Type Photosensitizers: DFT Study" @default.
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• W2971305430 doi "https://doi.org/10.3390/molecules24173134" @default.
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