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

Abstract

This research focuses on the impact of Ti doping on the band gaps and optoelectronic performance of BaZrS3. The study aims to systematically analyze this influence using computational methods and investigates the electronic structures and optical properties of BaZrS3 with varying Ti concentrations. The results reveal that, 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 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 BaZrS3. 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 BaZrS3-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 BaZrS3 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 BaZrS3 as a promising candidate for efficient solar cell applications.

Impact of A-Cations Modified on the Structural, Electronic, Optical, Mechanical, and Solar Cell Performance of Inorganic Novel A3NCl3 (A = Ba, Sr, and Ca) Perovskites

“…The classification of materials into metals, semimetals, semiconductors, and insulators is based on their distinct electronic properties. Analyzing the computed electronic band structure allows for the identification of suitable materials for specific industrial applications . In the context of optoelectronic, photovoltaic, and photothermal applications, a crystalline compound is typically considered viable when it exhibits a direct bandgap .…”

“…Analyzing the computed electronic band structure allows for the identification of suitable materials for specific industrial applications. 74 In the context of optoelectronic, photovoltaic, and photothermal applications, a crystalline compound is typically considered viable when it exhibits a direct bandgap. 68 The electronic band structures of As the cation radius increases, the distance between the neighboring atoms also increases.…”