A numerical simulation and analysis of chalcogenide BaZrS3-based perovskite solar cells utilizing different hole transport materials

Abstract

Recently, barium zirconium sulfide (BaZrS3) chalcogenide perovskite (CP) material has attracted much attention in the photovoltaic community because of its excellent light harvesting ability, stability, and nontoxicity. BaZrS3 has shown great potential in becoming the best alternative to hybrid halide perovskites. Herein, we have numerically simulated and optimized the performance of a device with the general architecture FTO/WS2/BaZrS3/HTL/Au, using SCAPS-1D (version 3.3.07) software. In this general device, inorganic CuSCN, Cu2O and organic poly(3-hexylthiophene) (P3HT) were inserted, and performance was evaluated as hole transport layer (HTL) materials. Moreover, the influence of various parameters on the device, such as the effect of changing the absorber defect density, varying the operation temperature, and using different metal back contacts, were examined. The best HTL material was organic P3HT, and it exhibited a power conversion efficiency (PCE) of 13.86 %, with a Fill factor (FF) of 11.97 %, open circuit voltage (Voc) of 6.58 V, and current density (Jsc) of 17.59 mA cm−2. The other tested inorganic CuSCN and Cu2O HTL showed a PCE of 13.83 and 13.70 %, respectively. For all the devices, the optimum density of defects was kept at 1.0 × 1015 cm−2. It was established that the P3HT-based device can operate and be stable between 240–––340 K temperature window, while devices with CuSCN and Cu2O can work between 280 – 400 K temperature range. Thus, the CuSCN- and Cu2O-based devices were more stable because they could form a more compact structure that can withstand relatively higher operation temperatures than organic-based devices with P3HT as HTL. Finally, it was established that relatively cheaper metals such as Pt, Ni, and Pd can be suitable alternatives to expensive gold metal back contact. It is expected that this work would shed additional light on the utilisation of BaZrS3 as a promising absorber material in the actual manufacturing of solar cells for clean energy production.