Investigating the performance of nickel molybdate nanostructure in dye sensitized solar cells: Computational and experimental analysis

This study explores both computational and experimental aspects of third-generation solar cells, specifically dye-sensitized solar cells (DSSCs) using Nickel Molybdate (NiMoO4) as both a new alternative electron transport layer (working electrode, WE) and counter electrode (CE). The synthesized NiMoO4 nanoparticles have an average size of 800 nm with crystalline size of 24.12 nm using Scanning electron microscopy (SEM) and X-ray diffraction (XRD) spectroscopy. The results indicate that the DSSCs based on NiMoO4 exhibits low photovoltaic performance due to poor photocurrent production. However, when NiMoO4 is employed as the WE (with platinum serving as the CE); it yields a better short circuit current (Jsc = 20.04 μA/cm2) and overall photovoltaic performance compared to TiO2 WE (with NiMoO4 serving as the CE) (Jsc = 0.23 μA/cm2). Interestingly, the DSSCs with NiMoO4 as WE featured the lowest performance degradation (90 % efficiencies has been maintained after 250 h). Additionally, this study investigates the distribution of electrolyte between NiMoO4/Pt and TiO2/NiMoO4 slabs using molecular dynamics (MD) simulations, highlighting its effective contribution to ionic conductivity (Λ), ultimately leading to an increase in photocurrent for the NiMoO4/Pt system (Λ of 27.51 10−4 S.m2/mol) compared to the TiO2/NiMoO4 (Λ of 13.45 10−4 S.m2/mol). Interestingly, the iodide ions interact more tightly with the TiO2 semiconductor (at a distance of 0.32 nm) than with NiMoO4.