From molecule to device: DFT and SCAPS-1D simulations on the effect of aromaticity of π-linkers on enhancing the performance of anthanthrene-based dyes with D-π-A configuration in dye‐sensitized solar cells

Abstract

Abstract It is essential to interpret and analyze the performance and effectiveness of dye which acts as the photon harvester component in dye-sensitized solar cells (DSSCs) applications with a molecular level insight. D2 dye was tested experimentally and proved to perform better than other investigated dyes. D2 in the fabricated solar cell achieved 690 mV of open-circuit voltage (\({\text{V}}_{\text{o}\text{c}}\)), 0.73 fill factor (\(\text{F}\text{F})\), 10.40 mA.cm− 2 of sort-circuit current (\({\text{J}}_{\text{s}\text{c}}\)), and a 5.27% of power conversion efficiency (\({\eta }\)). D2 is E)-2-cyano-3-(5-(10-(4-(di-p-tolylamino)phenyl)-6,12-bis(octyloxy)naphtho[7,8,1,2,3-nopqr]tetraphen-4-yl)thiophen-2-yl)acrylic acid compound with anthanthrene core as a π-linker substituted at 6–12 positions with nonane alkyl groups. The chemical structure engineering of D2 photosensitizer is predicted to have a significant role in DSSC devices. This work replaced the anthanthrene core with 694 kJ/mol resonance energy with other aromatic cores with different resonance energies (ranging from 255 to 529 kJ/mol). Seven dyes were designed to examine the effects of resonance energies of π-aromatic linker on the geometrical, optical, and photovoltaic parameters in the isolated and adsorbed (on TiO2 semiconductor) dyes forms. Comparison between the experimental data of D2 allow the validation of the theoretical approach and is used as a reference to evaluate the potential of the designed dyes in this application. In addition, the DSSC device was optimized using the SCAPS-1D software and successfully simulated the main electrochemical parameters.