CaV0.5Fe0.5O3 as a promising absorber: From first-principles to device-level performance

Abstract

The growing demand for sustainable and non-toxic materials in photovoltaic applications has driven the search for lead-free alternatives to conventional perovskites. This study aims to explore the potential of , a mixed B-site perovskite oxide, as an environmentally friendly absorber material for thin-film solar cells. The compound was synthesized using the co-precipitation method and characterized through XRD, SEM, AFM, and UV–visible spectroscopy. Structural analysis revealed a dominant triclinic perovskite phase with an average crystallite size of 94.44 nm. Optical studies showed strong absorption in the visible range and an indirect band gap of 1.78 eV, consistent with DFT-GGA+U calculations. AFM results indicated a smooth surface morphology (RMS roughness: 2.97 nm), favorable for thin-film deposition. Device simulation using SCAPS-1D for a Mo/ /CdS/ITO configuration predicted a power conversion efficiency of 20.42%, with an open-circuit voltage of 1.19 V, short-circuit current density of 19.36 mA cm −2 , and a fill factor of 88.37%. These findings demonstrate the viability of as a promising candidate for next-generation, lead-free photovoltaic devices. • Experimental and theoretical study of CaV 0.5 Fe 0.5 O 3 for photovoltaics. • DFT and experiments reveal role of V/Fe d-orbitals in electronic structure. • Predicted power conversion efficiency (PCE) of 20.42%.