CsPbI₃ has recently received tremendous attention as a possible absorber of perovskite solar cells (PSCs). However, CsPbI₃-based PSCs have yet to achieve the high performance of the hybrid PSCs. In this work, we performed a density functional theory (DFT) study using the Cambridge Serial Total Energy Package (CASTEP) code for the cubic CsPbI₃ absorber to compare and evaluate its structural, electronic, and optical properties. The calculated electronic band gap (E _g) using the GGA-PBE approach of CASTEP was 1.483 eV for this CsPbI₃ absorber. Moreover, the computed density of states (DOS) exhibited the dominant contribution from the Pb-5d orbital, and most charges also accumulated for the Pb atom as seen from the electronic charge density map. Fermi surface calculation showed multiband character, and optical properties were computed to investigate the optical response of CsPbI₃. Furthermore, we used IGZO, SnO₂, WS₂, CeO₂, PCBM, TiO₂, ZnO, and C₆₀ as the electron transport layers (ETLs) and Cu₂O, CuSCN, CuSbS₂, Spiro-MeOTAD, V₂O₅, CBTS, CFTS, P3HT, PEDOT:PSS, NiO, CuO, and CuI as the hole transport layers (HTLs) to identify the best HTL/CsPbI₃/ETL combinations using the SCAPS-1D solar cell simulation software. Among 96 device structures, the best-optimized device structure, ITO/TiO₂/CsPbI₃/CBTS/Au, was identified, which exhibited an efficiency of 17.9%. The effect of the absorber and ETL thickness, series resistance, shunt resistance, and operating temperature was also evaluated for the six best devices along with their corresponding generation rate, recombination rate, capacitance-voltage, current density-voltage, and quantum efficiency characteristics. The obtained results from SCAPS-1D were also compared with wxAMPS simulation results.

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