What question did this study set out to answer?

To design and optimize a lead-free KGeI3-based perovskite solar cell using computational methods.

May 10, 2026ChemistrySelect0 citations

Computational Design and Optimization of a Novel Non‐Toxic KGeI 3 ‐Based All‐Inorganic Perovskite Solar Cell Using DFT and SCAPS‐1D

ARAbu Sadat Md. Sayem RahmanChittagong University of Engineering & Technology KSKazi Md ShorowordiBangladesh University of Engineering and Technology

Key Points

To design and optimize a lead-free KGeI3-based perovskite solar cell using computational methods.
Utilized SCAPS-1D simulation to model KGeI3 perovskite absorber layers.
Validated simulation by replicating an experimental CsPbI3 solar cell.
Screened various electron and hole transport layers for optimal device architecture.
Achieved a power conversion efficiency of 22.17% with the optimized structure of FTO/WS2/KGeI3/CuO/Ni.
Identified WS2 and CuO as the optimal electron and hole transport layers, respectively.
Demonstrated stable performance under elevated temperatures.

Abstract

ABSTRACT The lead‐free perovskite solar cell (PSC) based on inorganic A‐site cation potassium (K) has recently gained significant attention. This study focuses on the solar cell capacitance simulator (SCAPS‐1D) simulation of lead‐free KGeI 3 perovskite absorber layer, which has a trigonal crystal structure. The simulation methodology is validated by replicating an experimentally fabricated CsPbI 3 PSC, achieving excellent agreement between the simulated and experimental characteristics. Applying this validated model to the novel KGeI 3 PSC system, various electron transport layers (ETLs) and hole transport layers (HTLs) are screened to determine the optimal device architecture. The effect of different layer thickness, doping, and defect density, series and shunt resistance, back metal contact, and temperature on the device performance is also being analyzed. The WS 2 and CuO are found to be the optimum ETL and HTL material. The optimized device structure is FTO/WS 2 /KGeI 3 /CuO/Ni with a power conversion efficiency (PCE) of 22.17%, fill factor (FF) of 81.86%, open circuit voltage ( V OC ) of 1.022 V, and short circuit current density ( J SC ) of 26.48 mA/cm 2 , respectively. Furthermore, the device demonstrates promising thermal stability, maintaining performance at elevated temperatures. This study demonstrates the strong potential of trigonal‐KGeI 3 perovskite for developing efficient, stable, and non‐toxic perovskite solar cells in the future.

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