D-π-A Organic Dye with Carbazole-Triphenylamine as Donor for Dye-Sensitized Solar Cells

Abstract

Article history: Received 27 August 2019 Accepted 05 September 2019 Available online 23 September 2019 Carbazole-triphenylamine-based dyes (MA and MA-B) are designed. These dyes were studied by DFT and TD-DFT methods using the B3LYP level with 6-31 G (d, p) on a group basis to verify their electronic structures, electronic optical properties and electronic absorption spectra as applied in Gaussian 09 program. For the case state (PDOS) of these dyes, the electron density of HOMO is present in the electron donation group and has also been extended to a conjugated bond. The electron density in LUMO is concentrated in a conjugated bond and in the pull of the electron clouds. The results showed that the best modified dye is MA-B based on the highest absorption in the visible spectrum of light. The calculated results of this dye show that this dye can be used as potential sensors for TiO2 crystalline solar cells.