Novel Bi-ETL Ba3NCl3 Perovskite Solar Cell with Induced Spike-Like Energy Band Alignment Surpassing 33% Simulation Efficiency

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Chinese explanation / 中文解读

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Original abstract

Abstract The interfacial charge dynamics at the absorber/electron transport layer (ETL) interface critically influence the performance of perovskite solar cells (PSCs). Unfavorable interfacial properties can induce improper band alignment and mid-gap defect states, leading to enhanced charge-carrier recombination and reduced device efficiency. In this study, we employed SCAPS-1D to simulate a dual-electron transport layer (SnS₂/WS₂) integrated with a lead-free inorganic Ba₃NCl₃ absorber. The SnS₂/WS₂ bi-ETL promoted a spike-like band alignment with a small positive conduction band offset and favorable band bending at the WS₂/Ba₃NCl₃ interface, effectively suppressing interfacial recombination and improving charge extraction. Device optimization was performed by systematically varying absorber and ETL thicknesses, as well as acceptor concentration (Nₐ) and defect density in the absorber. The optimized configuration, featuring a 1.1 µm absorber thickness, NA of 10¹⁷ cm⁻³, and defect density of 10¹² cm⁻³, yielded a maximum power conversion efficiency (PCE) of 33.4%, with Jsc of 38.37 mA·cm⁻², Voc of 1.02 V, and a fill factor of 85%. Furthermore, the effects of operating temperature (300–500 K) and absorber thickness on device performance and quantum efficiency were analyzed. These findings provide valuable insight into key parameters governing high-performance Ba₃NCl₃ heterojunction solar cells.

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