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Physica Status Solidi (A) Applications and Materials Science, 2025 (SCI-Expanded)
Herein, Cs4CuSb2Cl12 double perovskite is optimized as an absorber layer for perovskite solar cells (PSCs). Special attention is given to the design of the solar cell with a single hole transfer layer (single-HTL) or with a double hole transfer layer (double-HTL). Optimizations for the absorber layer and HTL are performed for parameters including thickness, defect density, mobility, absorption coefficient, and capture cross section. Parameters of the solar cells, energy bands, and recombination characteristics are examined in detail, and the optimum values are determined considering practical applications. Decreased recombination and increased current flow can be established by double-HTL design. For example, 18.26, 19.74, and 19.84% conversion efficiencies are observed when using single P3HT, Spiro-OMeTAD, and NiO as a single-HTL on optimized solar cell design, respectively. The valance band offset (VBO) at absorber/copper nickel tin sulfide (CNTS) and CNTS/NiO interfaces is 0.27 and 0.21 eV which is lower than the VBO of absorber/CuSbS2 and CuSbS2/NiO interfaces which are 0.44 and 0.37 eV, respectively. Efficiencies reach 19.88 and 19.95% when using CuSbS2/NiO and CNTS/NiO double-HTLs, respectively. Cs4CuSb2Cl12 double perovskite absorber optimizations and double-HTL design for PSCs introduced in this work contribute for better knowledge of such materials and designs.