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제108회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Theoretical Assessment of Long-Range Functionals in Calculating Excited-state Energies of Organic Sensitizers used in Photovoltaic Applications

2011년 8월 2일 15시 15분 09초
Ⅲ-PHYS.P-29 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
금 <발표Ⅲ>
저자 및
Mannix Balanay, 이미정, 이상희, 김동희
군산대학교 화학과, Korea
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 ωthan 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 ωbased on its charge-transfer properties when calculating the excited-state energies of the analogues. This paves way for the proper screening of candidate analogues used in dye-sensitized solar cells in an effort to produce highly efficient solar cells.