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• W2319638082 abstract "An assessment of several range-separated (RSH) DFT functionals, such as LC-ωPBE, LC-BLYP, ωB97X-D, and CAM-B3LYP, in predicting the excited-state energies of organic sensitizers containing 2-cyano-3-(thiophen-2-yl)acrylic acid was performed. The choice of RSH DFT functional with an optimized separation parameter, ω, is crucial for calculating the excitation energies of organic dyes with extended π-conjugation. The optimized ω for TD-LC-ωPBE, TD-LC-BLYP, and TD-ωB97X-D RSH functionals are the same for both HQ-1 and HQ-2, where HQ-2 has an added thiophene moiety at the π-bridge. On the other hand, for the TD-CAM-B3LYP RSH functional, HQ-2 yielded a larger ω than HQ-1. For ground-state geometry optimization, those DFT functionals with 50% Hartree–Fock exchange showed a good correlation with the MP2-optimized geometries. Among the methods used, TD-LC-ωPBE/6-31+G(d)//mPWPW91α50/6-31G(d) in a solvent effect with ω = 0.20 Bohr–1 gave the best accuracy of <0.03 eV for the analogues with spatial overlap of 0.42 ≤ ΛHL ≤ 0.52. This study highlights the importance of a proper assessment of ω based on its charge-transfer properties when calculating the excited-state energies of the analogues. This paves the way for the proper screening of candidate analogues used in dye-sensitized solar cells in an effort to produce highly efficient solar cells." @default.
• W2319638082 created "2016-06-24" @default.
• W2319638082 creator A5075272515 @default.
• W2319638082 creator A5081322496 @default.
• W2319638082 date "2011-09-09" @default.
• W2319638082 modified "2023-10-16" @default.
• W2319638082 title "Computational Study of Absorption Energies of Organic Sensitizers Used in Photovoltaic Applications" @default.
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• W2319638082 doi "https://doi.org/10.1021/jp205512v" @default.
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