Chalcogenide perovskites for solar energy applications: The role of Sn substitution in BaZrS3-based photovoltaic devices

• Published in: Inorganic chemistry communications 2024-10, Vol.168, p.112977, Article 112977
• Main Authors: Saadat, M., Amiri, O.
• Format: Article
• Language: English
• Subjects: BaZrS3; Chalcogenide perovskites; Lead-free perovskites; Sn-alloyed solar cells
• ISSN: 1387-7003
• DOI: 10.1016/j.inoche.2024.112977

[Display omitted] •The photovoltaic potential of the chalcogenide perovskite BaZr1-xSnxS3 (x = 0, 0.125, 0.250) is investigated.•The influence of absorber layer characteristics (thickness, carrier concentration, defect density) on solar device performance is analyzed.•The impact of operational temperature, back contact work function, and band edge alignment in transport layers is examined.•Tailoring band offsets at the ETL/absorber and absorber/HTL interfaces can lead to efficiencies about 20%, highlighting BaZr1-xSnxS3 as a promising material for high-efficiency solar photovoltaics. This study investigates the photovoltaic potential of the chalcogenide perovskite BaZr1-xSnxS3, where x values of 0, 0.125, and 0.250 were chosen. The band gap of BaZrS3 (1.7 eV) is slightly larger than the optimal band gap for single-junction devices, and alloying with Sn has been explored to tune the band gap. The photovoltaic performance of devices with different absorber layers was simulated using the SCAPS-1D solar cell simulator software. The results show that the power conversion efficiency (PCE) increases with increasing Sn content, and the optimal PCE is achieved at x = 0.125. The effects of temperature, work function of the back contact, and band offset at the ETL/absorber and absorber/HTL interfaces on the device performance were also investigated. The results show that the PCE decreases with increasing temperature, and the optimal PCE is achieved at a back contact work function of 4.8 eV. The study shows that tailoring band offset at the ETL/absorber and absorber/HTL interfaces can lead to efficiencies about 20 %, highlighting BaZr1-xSnxS3 as a promising material for future high-efficiency solar photovoltaics.