Publication: Defect pair formation in FAPbI3 perovskite solar cells
Abstract
Formamidinyum kurşun iyodür (FAPbI3) bazlı hibrit perovskit ışık soğurucuları, benzersiz optoelektronik özellikleri sayesinde son yıllarda dikkate değer bir performans sergilemiştir. Bu özellikleri nedeniyle, gelecekteki güneş hücresi uygulamaları için umut vaat eden bir absorban malzeme adayı olarak kabul edilmektedir. halojen bazlı perovskit güneş hücrelerinde nokta hatalarının nicel analizine odaklanan çok sayıda araştırma yapılmıştır. Çalışmalar, perovskitlerdeki hata mekanizmalarının anlaşılmasının, verimlilik ve kararlılık iyileştirmelerinde büyük bir etkiye sahip olduğunu göstermektedir ancak bu mekanizma henüz tam olarak anlaşılamamıştır. Bu çalışmada, first-principle hesaplamaları kullanarak FAPbI3 içinde olası hata çifti oluşumlarını incelemekteyiz. Oluşum enerjileri ve yük geçişleri gibi özellikleriyle karakterize edilen bu hata çiftlerini araştırdık. Bulgularımıza göre, bazı donör ve akseptör nokta hataları, izole halde kararsız ve sığ olsalar da, stabil ve derin tuzağa dönüşen hata çiftleri oluşturmaktadır. Bu durum da potansiyel olarak optoelektronik performansı sınırlayabilir.
Formamidinium lead iodide (FAPbI3) hybrid perovskite light absorbers have shown exceptional performance and are considered promising candidates for future solar cell applications due to their unique optoelectronic characteristics. Previous research primarily focused on quantitatively analyzing point defects in halide-based perovskite solar cells. Studies show that understanding defect mechanisms in perovskites has a huge impact on efficiency and stability improvements; however, such mechanisms have not been fully understood yet. In this study, we employ first-principles calculations to explore potential defect pair formations within FAPbI3. These defects are analyzed in terms of their formation energies and charge transition characteristics. Our findings reveal a noteworthy phenomenon: certain donor and acceptor point defects, which are individually unstable and shallow when considered in isolation, demonstrate stability and acquire deep-trap properties when they combine to form defect pairs. This observation suggests that these paired defects have the potential to significantly limit the optoelectronic performance of the material.
Formamidinium lead iodide (FAPbI3) hybrid perovskite light absorbers have shown exceptional performance and are considered promising candidates for future solar cell applications due to their unique optoelectronic characteristics. Previous research primarily focused on quantitatively analyzing point defects in halide-based perovskite solar cells. Studies show that understanding defect mechanisms in perovskites has a huge impact on efficiency and stability improvements; however, such mechanisms have not been fully understood yet. In this study, we employ first-principles calculations to explore potential defect pair formations within FAPbI3. These defects are analyzed in terms of their formation energies and charge transition characteristics. Our findings reveal a noteworthy phenomenon: certain donor and acceptor point defects, which are individually unstable and shallow when considered in isolation, demonstrate stability and acquire deep-trap properties when they combine to form defect pairs. This observation suggests that these paired defects have the potential to significantly limit the optoelectronic performance of the material.