SCAPS-1D-guided design of high-efficiency lead-free Cs2CuSbBr6 double-perovskite solar cells

Abstract

Lead-free, Cs 2 CuSbBr 6 is a promising candidate due to its improved intrinsic stability and environmental compatibility. In this work, we present a detailed theoretical study of perovskite solar cells based on Cs 2 CuSbBr 6 , which is conducted utilizing the SCAPS-1D platform. A configuration consisting of FTO/ZnOS/Cs 2 CuSbBr 6 /CuSCN/flat-bands was modeled, with CuSCN serving as the hole transport layer and ZnOS functioning as the electron transport layer. The impact of critical material variables, such as thickness of the active layer, acceptor concentration of the absorber and the hole transport layer, bulk and interfacial defect densities, series and shunt resistance, temperature variation, and metal work function was systematically conducted. By reducing the defect density of the Cs 2 CuSbBr 6 absorber and ZnOS/ Cs 2 CuSbBr 6 and Cs 2 CuSbBr 6 /CuSCN interfaces to 10 13 cm − 3 , the obtained findings suggested that the performance of the devices can be significantly enhanced. The highest current output is attained with a Cs 2 CuSbBr 6 absorber thickness of 800 nm. The temperature analysis, which demonstrates a substantial decline in performance beyond 300 K, emphasizes the importance of thermal management in real-world applications. Additionally, the rear contact electrode’s work function significantly impacted the efficiency of charge extraction. The optimization of the device resulted in a power conversion efficiency of 28.18%, a fill factor of 86.12%, an open-circuit voltage of 1.13 V, and a short circuit current density of 28.81 mA/cm². This work endeavors to direct future advancements in lead-free perovskites for high-efficiency and environmentally benign solar cells by addressing the extant hurdles and optimizing device performance.