Advanced Numerical Modeling of BaZrS3 Chalcogenide Perovskite Cells: Titanium Alloying and Back Surface Field Effects

•The study models BaZrS3 solar cells, alloying Ti at the Zr site for bandgap engineering at concentrations up to 3%.•Various back surface fields (BSFs) (CdTe, CIGS, CZTSe, Cu2Te, FeSi2, GeSe, PbS, µc-Si, SnTe, SnS, Sn2S3, and WSe2) are investigated to enhance photo-absorption.•Comparative study of BaZrS3-based solar cells with BSFs with already existing structures of BaZrS3 solar cells without BSFs.•The findings indicate that a Ti alloying concentration of 3% at the Zr site, coupled with a Cu2Te BSF, achieves the highest efficiency, approximately 30%. Chalcogenide perovskites are emerging as superior alternatives to hybrid halide perovskites for photovoltaic applications due to their non-carcinogenic composition and enhanced environmental resilience, including superior resistance to moisture. This study focuses on the computational modeling of BaZrS3 (Barium Zirconium Sulfide) based solar cells, featuring a native bandgap of ∼1.71 eV. Through precise bandgap engineering via Ti alloying at the Zr site, the study aims to optimize the bandgap to the ideal range for photovoltaic efficiency. The device architecture is further refined by adjusting parameters such as layer thickness, doping densities, trap densities and metal contacts. The optimum device efficiencies at this stage were found to be 22.45 % for BaZrS3; 23.91 % for Ba(Zr0.99Ti0.01)S3; 26.64 % for Ba(Zr0.98Ti0.02)S3; and 27.74 % for Ba(Zr0.97Ti0.03)S3. Additionally, the incorporation of various back surface fields (BSFs) (CdTe, CIGS, CZTSe, Cu2Te, FeSi2, GeSe, PbS, µc-Si, SnTe, SnS, Sn2S3, and WSe2) is investigated to enhance photo-absorption. The findings indicate that a Ti alloying concentration of 3 % at the Zr site, coupled with a Cu2Te BSF, achieves the highest efficiency, approximately 30 %. These optimized structures present a robust framework for developing efficient, stable, and non-toxic photovoltaic devices utilizing chalcogenide perovskites.