| 초록 |
The N3 and its derivatives have been suggested to be used in the dye-sensitized solar cell as efficient sensitizers recently. We have calculated quantum mechanically to investigate their electronic structure and optical properties. The molecular geometries of the complexes have been optimized by Hartree-Fock, and the density functional theory with a hybrid functional, PBE0, with LANL2DZ for metals and 6-31g* for other elements. The vertical excitation energies of these complexes have been calculated by the time-dependent density functional theory with the same functional and the same basis sets used for the geometry optimization. The results will be presented and discussed. |
