Design and simulation of chalcogenide perovskite BaZr(S,Se)3 compositions for photovoltaic applications

Abstract Lead-free Perovskite materials have acquired a lot of interest owing to their potential to overcome the stability and toxicity concerns compared to traditional perovskite solar cells. Chalcogenide perovskites (ABX 3 , where A = Ba, B = Zr, X = S and/or Se) are emerging materials for photovoltaic (PV) applications. Computer-based designing of metal chalcogenide semiconductors, resulting in the identification of extremely appealing ABX 3 substances and their derivatives that may be used as absorbers in thin-film PV devices. In this context, here the numerical studies are performed using the SCAPS-1D simulator for designing of chalcogenide perovskites-based solar cells. We used FTO (Fluorine-doped tin oxide), TiO 2 as electron transport layer (ETL), BaZrS 3, and BaZrSe 3 as an absorber layer, Spiro-OMeTAD as a hole transport layer (HTL), and Au as a metal back contact. The simulations are conducted under AM 1.5G solar spectrum designed to maximise the efficiency of the proposed solar cell. The selection of the optimal parameters such as thickness, defect density and temperature for all the layers including absorber, FTO, ETM, and HTM is examined. The parameters are considered, keeping in mind their impact on solar cell performance, budget effectiveness, and the physics of the entire solar cell architecture. The effect of temperatures between 300 K to 450 K is studied. The results indicate that the power conversion efficiency (PCE), FF (fill factor), Voc (Open Circuit Voltage) and Jsc for BaZrS 3 is 12.12%, 79.40%, 0.70 V, 22.00 mA cm −2 , respectively, whereas for BaZrSe 3 it is 25.84%, 77.32%, 0.72 V, 46.65 mA cm −2 , respectively. This shows that BaZrSe 3 has the potential to replace BaZrS 3 .