Coumarin Dyes for Dye-Sensitized Solar Cells - A Long-Range-Corrected Density Functional Study

Details Coumarin Dyes for Dye-Sensitized Solar Cells - A Long-Range-Corrected Density Functional Study Coumarin Dyes for Dye-Sensitized Solar Cells - A Long-Range-Corrected Density Functional Study

2010-04-24

arxiv.org/abs/1004.4242v1

Journal of Chemical Physics, 129, 214703 (2008)

Physics

Chemical Physics

Accepted by the Journal of Chemical Physics

Scientific paper

10.1063/1.3025924

The excited-state properties in a series of coumarin solar cell dyes are investigated with a long-range-corrected (LC) functional which asymptotically incorporates Hartree-Fock exchange. Using time-dependent density functional theory (TDDFT), we calculate excitation energies, oscillator strengths, and excited-state dipole moments in each of the dyes as a function of the range-separation paramenter, mu. To investigate the acceptable range of mu and assess the quality of the LC-TDDFT formalism, an extensive comparison is made between LC-BLYP excitation energies and approximate coupled cluster singles and doubles (CC2) calculations. When using a properly-optimized value of mu, we find that the LC technique provides a consistent picture of charge-transfer excitations as a function of molecular size. In contrast, we find that the widely-used B3LYP hybrid functional severely overestimates excited-state dipole moments and underestimates vertical excitations energies, especially for larger dye molecules. The results of the present study emphasize the importance of long-range exchange corrections in TDDFT for investigating the excited-state properties in solar cell dyes.

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