Computational studies and experimental fabrication of DSSC device assembly on 2D-layered TiO2 and MoS2@TiO2 nanomaterials

Herein, we synthesized a novel two-dimensional nanostructure of pure TiO2 and heterostructure of citric acid and l-cysteine capped on MoS2@TiO2 by hydrothermal method. Prepared nanomaterials are characterised by the latest analytical methods and the obtained results are compared with the Density Functional Theory based theoretical simulation results. The experimental and theoretical studies of pure TiO2, MoS2@TiO2 showed that the heterostructure has latent applications in many fields, such as dye-sensitized solar cell (DSSC) and optoelectronic devices, energy storage and conversion, etc. The optimized structure and lowest excited states of pure TiO2 and MoS2@TiO2 heterostructure should have been obtained by DFT. Especially the newly adopted experimental data of spectral analysis are well aligned with theoretical values. Through our investigation, it is evidenced that l-cysteine capped MoS2@TiO2 heterostructure has better solar cell performance compared to single-phase TiO2. The long lasting DSSC performances were significantly from 2.6 to 3.3%.