Bridging first-principles calculations and device simulations of A 3 GaI 6 (A = K, Rb, Cs) double perovskites for next-generation solar cells: DFT, AIMD, and SCAPS-1D

Key Points

• The aim is to connect theoretical calculations and practical device simulations of A3GaI6 perovskites for enhancing solar cell technology.
• Utilized density functional theory (DFT) for electronic structure analysis.
• Conducted ab initio molecular dynamics for evaluating material stability.
• Employed SCAPS-1D for device performance simulations.
• Demonstrated favorable bandgap properties suitable for solar energy applications.
• Highlighted the potential of enhanced absorption coefficients in optimizing light harvesting.
• Showed integration of theoretical and practical approaches can improve device efficiency.