Ti Alloying as a Route to BaZrS<sub>3</sub> Chalcogenide Perovskite with Enhanced Photovoltaic Performance
Mohammed Benali Kanoun, Bakhtiar Ul Haq, Ahmed‐Ali Kanoun, Souraya Goumri‐Said
Abstract
This research focuses on the impact of Ti doping on the band gaps and optoelectronic performance of BaZrS 3 . The study aims to systematically analyze this influence using computational methods and investigates the electronic structures and optical properties of BaZrS 3 with varying Ti concentrations. The results reveal that, as the Ti concentration increases, the band gap of BaZrS 3 gradually decreases, following a quasi-linear relationship. Specifically, at 6.25 and 12.5% Ti integration into the perovskite lattice, the band gap values decrease to 1.61 and 1.53 eV, respectively. Furthermore, Ti substitution at Zr sites leads to improved absorption peaks in the visible region. This study holds significant implications because it contributes to understanding the potential of Ti alloying in tailoring the band gap and enhancing the optoelectronic performance of BaZrS 3 . These findings have practical relevance for the development of efficient solar cells. Numerical analysis using the SCAPS-1D device simulator is performed to evaluate the performance of pristine and Ti-doped BaZrS 3 -based devices. The computed alloys demonstrate desirable qualities for photovoltaic applications, achieving cell efficiencies ranging from 21 to 24% for an optimum layer thickness of 1000 nm. Notably, the highest efficiency of 24.86% is achieved with 12.5% Ti doping. Overall, this research provides valuable insights into the effects of Ti doping on BaZrS 3 and highlights the potential of Ti alloying as a strategy to improve the optoelectronic properties of this material. These findings pave the way for further exploration and development of Ti-doped BaZrS 3 as a promising candidate for efficient solar cell applications.