Theoretical Study of D-π-A Structured Malvidin for DSSC Application

Six novel dye molecules were developed from D-π-A system and their suitability for dye sensitized solar cells (DSSCs) was evaluated using density functional theory (DFT). All the calculation were performed using B3LYP/6-311++ G (d,p) level basis set. The intermolecular charge transfer was examined using Frontier molecular orbitals. The absorption spectra, light harvesting efficiency (LHE) and the electron injection energy (∆Ginject) for all the designed dyes were calculated to compare their photovoltaic performance. All of these dyes developed in this study show great potential as a DSSC sensitizer.