Theoretical study on the novel absorber Perovskite InGeCl3-based solar cells
Materials Today Physics, cilt.67, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 67
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.mtphys.2026.102203
- Dergi Adı: Materials Today Physics
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Anahtar Kelimeler: Perovskite, Photovoltaic properties, SCAPS-1D, Solar cell
- Gazi Üniversitesi Adresli: Evet
Özet
Comprehensive DFT and SCAPS-1D simulations are performed to design and optimize a high-efficiency lead-free perovskite solar cell with InGeCl3 as the absorber layer. Using DFT-based VASP programs, the structural, elastic, electronic, and optical properties of the perovskite InGeCl3 are studied. The DFT results indicate that InGeCl3 is thermodynamically and mechanically stable. The obtained band structure shows the compound has a p-type direct band gap of 1.45 eV using HSE06. This study uses physical input parameters for SCAPS-1D derived from first-principles (DFT) calculations for the InGeCl3 absorber layer and from the existing literature for the adjacent charge-transport layers. The effects of absorber thickness and band alignment are systematically analyzed to optimize the FTO/TiO2/InGeCl3/Spiro-OMeTAD/Au device architecture. InGeCl3 exhibits strong optical absorption, enabling high photogenerated current densities. Under optimized conditions, the proposed lead-free device achieves a remarkable power conversion efficiency of 28.15%, with a short-circuit current density of 43.12 mA cm−2, an open-circuit voltage of 0.844 V, and a fill factor of 77.3%. These results demonstrate that InGeCl3 is a highly promising, environmentally benign alternative to conventional lead-based perovskites for next-generation photovoltaic applications.