Computational Investigations on Stability of Perovskite Solar Cells: A Real Challenge

The stability of perovskite solar cells remains one of the most significant challenges hindering their commercialization and long-term performance. This chapter investigates the major problem of stability, beginning with a summary of the factors that contribute to the challenges faced by perovskite solar cells. Key causes of instability, including moisture, heat, UV light, oxygen, ion migration, and hysteresis, are discussed in detail, highlighting their impact on the material’s degradation and performance. The chapter also explores various strategies to enhance stability, such as compositional engineering, 2D layered materials, nanoengineering, interfacial modification, and encapsulation techniques. Furthermore, it delves into the role of computational studies in understanding and improving the stability of perovskite solar cells, emphasizing the benefits of simulation-based approaches. Key computational methods, such as density functional theory (DFT), molecular dynamics (MD), and ab initio molecular dynamics (AIMD) are discussed along with examples where these methods have been useful.