Numerical simulation of lead-free vacancy ordered Cs₂PtI₆ based perovskite solar cell using SCAPS-1D.

Area of Science:

• Materials Science
• Solid-State Physics
• Photovoltaics

Background:

• Vacancy-ordered halide double perovskites are emerging as stable, non-toxic alternatives to lead-based optoelectronic materials.
• Cesium platinum iodide (Cs2PtI6) exhibits favorable properties, including a high absorption coefficient, a 1.37 eV band gap, and long minority carrier lifetimes.
• Theoretical device simulations for this material class remain limited.

Purpose of the Study:

• To theoretically investigate and optimize the performance of a novel n-i-p device architecture based on Cs2PtI6.
• To explore the impact of various structural and operational parameters on device efficiency.
• To provide theoretical guidelines for enhancing Cs2PtI6-based solar cells.

Main Methods:

• Utilized the solar cell capacitance simulator (SCAPS-1D) for theoretical device investigation.
• Optimized device performance by systematically varying parameters such as layer thickness, defect densities, temperature, and resistances.
• Analyzed spectral response to determine quantum efficiency and visible activity.

Main Results:

• Achieved a simulated power conversion efficiency (PCE) of 23.52% for the optimized FTO/SnO2/Cs2PtI6/MoO3/C device at 300 K.
• Demonstrated a high quantum efficiency (QE) of 98.9% and confirmed visible spectral activity.
• Identified optimal device parameters for maximizing photovoltaic performance.

Conclusions:

• The theoretical investigation provides a pathway to significantly enhance the performance of Cs2PtI6-based photovoltaic solar cells (PSCs).
• The optimized device design surpasses previously reported efficiencies, highlighting the potential of Cs2PtI6.
• Findings support the development of environmentally benign and stable perovskite solar cells for widespread adoption.