Theoretical calculation of the influence of internal acceptor on photovoltaic performances in triphenylamine-based dyes for dye-sensitized solar cells

•Novel series of five dyes as sensitizers for DSSCs devices are designed based on C218 reference dye by incorporating different internal acceptors between donor and π-bridge groups.•The PDOS, NBOs and FMOs were analysed using DFT in both medium, gas phase and in dichloromethane solvent.•The absorption spectra showed a redshift of the ICT band upon insertion of an internal acceptor.•The computational results for all dyes demonstrate that these dyes can be used as good photosensitizers in DSSCs.