Ti Alloying as a Route to BaZrS3 Chalcogenide Perovskite with Enhanced Photovoltaic Performance

This research focuses on the impact of Ti doping on theband gapsand optoelectronic performance of BaZrS3. The study aimsto systematically analyze this influence using computational methodsand investigates the electronic structures and optical propertiesof BaZrS3 with varying Ti concentrations. The results revealthat, as the Ti concentration increases, the band gap of BaZrS3 gradually decreases, following a quasi-linear relationship.Specifically, at 6.25 and 12.5% Ti integration into the perovskitelattice, the band gap values decrease to 1.61 and 1.53 eV, respectively.Furthermore, Ti substitution at Zr sites leads to improved absorptionpeaks in the visible region. This study holds significant implicationsbecause it contributes to understanding the potential of Ti alloyingin tailoring the band gap and enhancing the optoelectronic performanceof BaZrS3. These findings have practical relevance forthe development of efficient solar cells. Numerical analysis usingthe SCAPS-1D device simulator is performed to evaluate the performanceof pristine and Ti-doped BaZrS3-based devices. The computedalloys demonstrate desirable qualities for photovoltaic applications,achieving cell efficiencies ranging from 21 to 24% for an optimumlayer thickness of 1000 nm. Notably, the highest efficiency of 24.86%is achieved with 12.5% Ti doping. Overall, this research providesvaluable insights into the effects of Ti doping on BaZrS3 and highlights the potential of Ti alloying as a strategy to improvethe optoelectronic properties of this material. These findings pavethe way for further exploration and development of Ti-doped BaZrS3 as a promising candidate for efficient solar cell applications.