The SCAPS-1D simulation of non-toxic KGeCl3 perovskite from DFT derived properties

• Published in: Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 2024-05, Vol.303, p.117268, Article 117268
• Main Authors: Siddique, Md. Adnan Faisal, Sayem Rahman, Abu Sadat Md
• Format: Article
• Language: English
• Subjects: DFT; KGeCl3; Non-toxic Perovskite; SCAPS-1D
• ISSN: 0921-5107; 1873-4944
• DOI: 10.1016/j.mseb.2024.117268

•KGeCl3 exhibits ductile, thermodynamically and mechanically stable.•Designing KGeCl3 PSC using DFT derived properties.•SnS2 and CuI are the optimum ETL and HTL for KGeCl3 PSC.•Peak PCE is 15.83 % for KGeCl3 PSC. This work focuses onstudying oflead-free inorganic perovskite material, specifically cubic-KGeCl3, as a solar cell absorber layer. The SCAPS-1D simulation is performed based on the electronic properties derived from DFT analysis of KGeCl3.The performance of KGeCl3perovskite solar cell has been optimized by suitable selection of ETL and HTL material, layer thickness, doping concentration, defect density, series resistance, shunt resistance and back metal contact. It was found out that SnS2as ETL and Cu2O as HTL provides best power conversion efficiency (PCE). The results obtained from this study aligned well with previous published literatures. Finally, the optimized novel device architecture FTO/SnS2/KGeCl3/Cu2O/C shows a PCE of 15.83 %, Voc = 545 mV, Jsc = 41.91 mA/cm2and FF = 69.24 % at 300 K temperature. The findings of this study suggest that cubic-KGeCl3perovskite can be a very promising candidate for non-toxic inorganic solar cells.