DFT characterization and design of anthracene-based molecules for improving spectra and charge transfer.

Four anthracene-based dyes (AN-3, AN-11, AN-12, AN-14) are investigated with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) for dye-sensitized solar cells (DSSCs), involving the stable molecular geometries, the electronic structures, the absorption and fluorescence spectra, and the performance of photoelectric properties. For the simulation of the realistic environment, some important parameters, including energy levels, energy gaps, electron density, projected density of states (PDOS), absorption, vertical dipole moment, first hyperpolarizability, light-harvesting efficiency (LHE), evaluation on electron injection, are calculated for each dye molecule. The relevant electron transfer (ET) and dynamic processes were studied by using the charge different density (CDD) and Newns-Anderson model. The relationship between structure and performance are established. Furthermore, six dyes are designed and examined on the basis of AN-11 to improve optical response and electron injection. It is expected that this study will give theoretical guidance and ideas for finding potential solar cell materials.