Comprehensive device simulation of perovskite solar cell with CuFeO2 as hole transport layer

Abstract Solid-state organic–inorganic halide perovskite solar cells have attracted increasing interest due to their potential as high-efficiency, low-cost photovoltaic devices. In this study, we comprehensively simulate CH 3 NH 3 PbI 3 perovskite-based solar cells with CuFeO 2 as the hole transport material (HTM) layer, and compare them to cells using Spiro-OMETAD and Cu 2 O as HTM layers, utilizing SCAPS-1D software. The effects of absorber thickness, back contact work function, CuFeO 2 thickness, acceptor concentration, and defect density at the CH 3 NH 3 PbI 3 /CuFeO 2 interface are analyzed. The results indicate that delafossite CuFeO 2 is a promising HTM that could significantly enhance the performance of perovskite-based solar cells. TiO 2 /CH 3 NH 3 PbI 3 /CuFeO 2 solar cells demonstrate comparable photovoltaic performance to those using traditional Spiro-OMETAD when the back contact electrode work function exceeds 4.9 eV, and superior performance compared to those with Cu 2 O and Spiro-OMETAD at work functions below 4.8 eV. A high acceptor concentration exceeding 10 16 cm −3 in CuFeO 2 is recommended to achieve optimal photovoltaic performance. These simulation results highlight the significant potential of employing CuFeO 2 as an HTM layer in CH 3 NH 3 PbI 3 perovskite-based solar cells as an alternative to the organic Spiro-OMETAD.