Effect of Nitrogen Cation as “Electron Trap” at π-Linker on Properties for p-Type Photosensitizers: DFT Study
2019
Zhi-Dan Sun | Jiang-Shan Zhao | Xue-Hai Ju | Qi-Ying Xia
On the basis of thieno(3,2-b)thiophene and dithieno[3,2-b:2&prime:,3&prime:-d]thiophene (T2 and T3 moieties) as &pi:-linker, the A, D and S series dyes were designed to investigate the effect of the introducing N+ as an &ldquo:electron trap&rdquo: 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 &pi:-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&ndash: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 (&minus:44.33 kcal/mol). T2N+1-d also has a large driving force of hole injection (&Delta:Ginj, &minus:0.74 eV), which results in a more efficient hole injection. Bearing a lengthier &pi:-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 &pi:-linker.
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