First-principles investigation and device simulation of TlPbI₃-based perovskite solar cells with machine...

Area of Science:

• Materials Science
• Renewable Energy
• Computational Physics

Background:

• Sustainable and cost-effective photovoltaic absorbers are crucial for advancing solar cell technologies.
• Thallium-based halide perovskites offer potential as next-generation solar materials.

Purpose of the Study:

• To investigate the potential of thallium lead triiodide (TlPbI₃) as a photovoltaic absorber material.
• To evaluate its structural, electronic, optical, and device performance characteristics using computational methods.

Main Methods:

• Density Functional Theory (DFT) for structural and electronic property calculations.
• Solar Cell Capacitance Simulator in One Dimension (SCAPS-1D) for device simulation.
• Machine Learning (ML) for identifying key performance factors.

Main Results:

• TlPbI₃ exhibits excellent structural, dynamic, thermodynamic, and mechanical stability.
• Calculated direct band gap of 1.26 eV and strong visible light absorption are optimal for photovoltaics.
• SCAPS-1D simulations predicted a maximum power conversion efficiency (PCE) of 22.20% for a TlPbI₃-based solar cell.
• ML models identified absorber thickness and defect density as critical performance influencers.

Conclusions:

• TlPbI₃ is a promising, stable material for next-generation solar cells.
• The integrated computational approach provides valuable insights for experimental development.
• This study validates the potential of TlPbI₃ for efficient photovoltaic applications.