Optimization of Sr3NCl3-based perovskite solar cell performance through the comparison of different electron and hole transport layers

Strontium Nitride Trichloride (Sr₃NCl₃) is a promising absorber material for solar cells due to its unique structural, electrical, and optical properties. We conducted a thorough investigation to scrutinize the structural, optical, and electronic characteristics and the photovoltaic efficiency of double-heterojunction solar cells utilizing Sr₃NCl₃ absorbers. Various metals were evaluated for the front and rear contacts to determine the optimal metal-semiconductor interface, with the study determining that silver (Ag) is the most suitable option for the front contact and nickel (Ni) for the back contact. The PV performance of innovative Sr₃NCl₃ absorber-based cell structures was evaluated with two different Hole Transport Layers (HTLs), MASnBe₃ and CBTS, alongside ZnO and WS₂ serving as the transition metal dichalcogenide (TMD) Electron Transport Layers (ETLs). This investigation examined a range of factors, such as layer thickness, operational temperature, doping density, defect densities at both the interfaces and within the bulk, carrier generation and recombination rates, quantum efficiency (QE), series versus shunt resistance, absorption coefficient, and current density-voltage (J-V) characteristics, utilizing the SCAPS-1D simulator software. Fine-tuning of both two HTL and ETL revealed that the highest power conversion efficiency (PCE) of 27.34 % with J_SC of 19.78 mA/cm², fill factor (FF) of 88.84 %, and V_OC of 1.56 V was achieved with MASnBe₃ HTL and ZnO ETL, while the lowest PCE of 25.55 %, with J_SC of 19.77 mA/cm², FF of 89.07 %, and V_OC of 1.45 V was obtained for CBTS HTL and WS₂ ETL, respectively. These findings highlight the promising potential of Sr₃NCl₃ absorbers with ZnO as ETL and MASnBe₃ as HTL for developing advanced perovskites heterostructure solar cells for enhanced performance in the future.