Structural, Electronic, and Optical Properties of Perovskites CaATe3 (A = Zr Or Hf): A Theoretical Investigation

The investigation focused on chalcogenide perovskite compounds, specifically CaZrTe3 and CaHfTe3. We analyzed their structural, electronic, and optical properties using first-principles calculations with the CASTEP code, employing gradient generalized approximations of Wu and Cohen (GGA-WC) and Perdew et al. (GGA-PBE) from density functional theory (DFT). Our findings revealed that CaZrTe3 and CaHfTe3 compounds have orthorhombic crystalline structures, with primitive cell volumes measuring 661.30 and 665.04 Å3, respectively, using the PBE method. Our analysis of the electronic characteristics suggests the potential for customizing bandgap and semiconductor behavior, which could improve the efficiency of electronic semiconductor devices and photovoltaic cells. Additionally, the optical properties of CaZrTe3 and CaHfTe3 perovskites, including high absorption coefficients and distinct reflectivity characteristics, indicate the potential for improved solar energy conversion efficiencies and advanced optoelectronic device performance. However, the study also highlights challenges in the commercial deployment of chalcogenide perovskite materials, such as scalable synthesis methods and integration into existing device architectures. We propose future research directions focusing on developing and exploring material interfaces within device configurations. This research contributes to our understanding of CaZrTe3 and CaHfTe3 chalcogenide perovskites and underscores their potential to significantly influence the development of photovoltaic and optoelectronic technologies and their environmental compatibility.