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Abstract
The study investigated the photovoltaic performance and optimization of FTO/ZnTiO3 /N719/Cu2O/Pt heterojunction solar cells using a combined DFT and SCAPS-1D computational approach. Density Functional Theory (DFT) was used to calculate the electronic structure and band alignments of the ZnTiO3 electron transport layer (ETL) and Cu2O hole transport layer (HTL). The DFT-realized parameters were then integrated into SCAPS-1D to simulate and optimize the device architecture under AM1.5G illumination. As part of analysis, layer thickness, doping concentrations, and interface defect densities were considered. The simulation shows that optimizing the ZnTiO₃ thickness to 440 nm and minimizing interface defects to ~ 0.2 ev below the CB and ~ 0.6 eV above the VB drastically reduces carrier recombination. The optimized solar cell (SC) device architecture achieved a remarkable power conversion efficiency (PCE) of 22.06% with an open-circuit voltage (VOC) of 1.14 V, a short-circuit current density (JSC) of 21.96 mA/cm², and a fill factor (FF) of 87.74%. These results combined with the density of states obtained via DFT calculations demonstrates the potential of ZnTiO₃ as an alternative ETL material for stable, high-efficiency dye-sensitized solar cells.
Keywords: Solid-state dye sensitized solar cell; Zinc titanate; SCAPS-1D; DFT; Power conversion efficiency; electron transport layer; Hole transport layer.