Data of Cs2NaFeCl6

This dataset contains simulation results, band structure diagrams, and machine learning analysis for Cs2NaFeCl6-based perovskite solar cells (PSCs) with different electron transport layers (ETLs). The included figures and data files illustrate the following: 1. Band structure diagrams showing the energy levels for various ETL materials: SnO₂, LBSO, CdS, and SnS₂. 2. Impact of active layer properties – the effect of varying - thickness and acceptor density of the Cs2NaFeCl6 absorber on PSC output parameters. 3. Role of ETL properties – the influence of thickness and acceptor density of ETLs on device performance. 4. Interface defect density (IDD) effect – variation of IDD at the ETL/Cs2NaFeCl6interface with respect to absorber thickness. 5. Temperature dependence – effect of operating temperature on the performance of PSCs with an FTO/SnS₂/Cs2NaFeCl6/Au structure. 6. Device performance plots – J–V characteristics and quantum efficiency (QE) plots for the optimized PSC. 7. Machine learning analysis – actual vs. predicted values for PCE, VOC, JSC, and FF of the optimized SnS₂-based PSC; feature importance ranking from a Random Forest model; and SHAP summary plots showing the contribution of input parameters to PCE prediction. This dataset can be useful for researchers working on lead-free halide double perovskites, ETL optimization, and machine learning-assisted solar cell design.