Unveiling the Photovoltaic Potential of Lead-Free Bi2Ca2CoO6 Perovskite Oxide Solar Cells

Bi 2 Ca 2 CoO 6 exhibits favorable opto-electronic characteristics positioning it as a promising lead-free alternative to conventional lead (Pb)-based perovskite solar cells (PSCs). However, its photovoltaic potential remains insufficiently explored due to challenges associated with defect control, device stability, and optimal electron and hole transport layer alignment. In this exploration, the density functional theory (DFT) technique is used to evaluate the structural, electronic, and optical characteristics of the Bi 2 Ca 2 CoO 6 perovskite as an absorber layer using CASTEP. With its advantageous electronic characteristics and a direct bandgap of 1.568 eV, Bi 2 Ca 2 CoO 6 emerges as a viable candidate for energy storage devices. Following DFT analysis, the PV performance of Bi 2 Ca 2 CoO 6 -based solar cell designs was simulated using SCAPS-1D. Pb -free, stable, non-toxic double perovskite Bi 2 Ca 2 CoO 6 is employed as an absorber layer in combination with different ETL (CSTO, ZnS) and HTL (CuSbS 2 , CuAlO 2 ) to produce hetero-structured perovskite solar cells achieves power conversion efficiency (PCE) of 28.59%. These findings validates the potential of Bi 2 Ca 2 CoO 6 for efficient, cost-effective, and eco-friendly oxide perovskite solar cells based on Bi 2 Ca 2 CoO 6 .