Impact of organic dye-photosensitizer on TiO2 nanocrystalline surface for high performance organic electronic devices: A computational insight

•Design and optoelectronic properties analysis of organic material OS, SS and OSS dyes series using DFT and TD-DFT methodology.•All the reported dye series show negatige ΔGinjec and positive ΔGregn for electron injection efficiency and have higher Voc, LHE and Jsc values.•All the dyes series are showing low hole reorganization energies (λh), which indicate that these are better hole transporting materials for organic electronic devices.•The dyes adsorbed on TiO2 nanocristalline surface are reported.