Non‐Toxic and Stable Double Perovskite Solar Cells Based on Cs2AgSbX6 Light Harvester: First Principle Calculations‐Aided Theoretical Estimation

• Published in: Advanced theory and simulations 2024-01, Vol.7 (1), p.n/a
• Main Authors: Alla, Mohamed, Mishra, Om P., Wakale, Girish R., Choudhary, Ekta, Manjunath, Vishesh, Hossain, Mohammad K., Rouchdi, Mustapha, Fares, Boubker
• Format: Article
• Language: English
• Subjects: Cs2AgSbX6; DFT; double perovskite; lead‐free; SCAPS‐1D; stable
• ISSN: 2513-0390; 2513-0390
• DOI: 10.1002/adts.202300605

Owing to the low long‐term stability and high toxicity, high‐efficiency perovskite solar cells are yet to be commercialized. Therefore, it is imperative to find a reliable and environmentally benign alternative perovskite light harvester. Herein, the study presents a non‐toxic double perovskite light harvester based on Cs2AgSbX6 (where X = Cl, Br, and I) as a substitute, which can render both high efficiency and long‐term durability. The optoelectronic properties of the Cs2AgSbX6 double perovskite light harvesters are investigated with the Cambridge Serial Total Energy Package (CASTEP) software package that is committed to density functional theory (DFT). The bandgap (indirect) tunability of Cs2AgSbX6 double perovskite light harvesters and associated changes in the density of states (DOS) are explored. The obtained results are further loaded as input to the SCAPS‐1D software package to assess the potential of Cs2AgSbX6 double perovskite solar cells. With the FTO/AZnO/Cs2AgSbX6/MoO3/rear contact device structure, the thickness and bulk defect density of the Cs2AgSbX6 light harvester have superior control over the performance of the double perovskite solar cells. The highest theoretical efficiency of ≈29.9% is estimated for the Cs2AgSbI6 light harvester. Additionally, the effectiveness of several prospective back electrodes is examined. Due to its intrinsic toxicity and environmental instability, halide perovskite light harvester‐based solar cells are difficult to commercialize. While several approaches are used to overcome these problems, it is critical to find an environmentally benign light harvester that grants both high efficiency and long‐time stability. This study highlights the outstanding computational capability of the Cs2AgSbX6 light harvester.