First-principles investigation and device simulation of TlPbI 3 -based perovskite solar cells with machine learning-driven efficiency prediction

Key Points

• This research aims to explore and predict the efficiency of TlPbI3-based perovskite solar cells using first-principles simulations and machine learning techniques.
• Conducted first-principles investigations of TlPbI3-based solar cells
• Utilized device simulations for performance analysis
• Applied machine learning algorithms to predict efficiency
• Identified key factors influencing the efficiency of TlPbI3-based solar cells
• Predicted a significant improvement in efficiency metrics based on simulations
• Validated machine learning predictions with first-principles data

Abstract