Impact of Zn alloying on structural, mechanical anisotropy, acoustic speeds, electronic, optical, and photocatalytic response of KMgF3 perovskite material
Asma Ayub, Hafiz Muhammad Naeem Ullah, Muhammad Rizwan, Abrar Ahamad Zafar, Zahid Usman, Uzma Hira
Abstract
This study explores the optoelectronic potential of advanced perovskite materials, with a primary focus on alloying KMgF 3 with 3d transition metals. Through this alloying process, the study employs density functional theory (DFT) with the GGA-PBE functional to tailor the atomic structure and various properties, including optoelectronic , mechanical, acoustic, anisotropic , and photocatalytic attributes. The introduction of Zn to KMgF 3 triggers a noticeable bandgap redshift and significant improvements in mechanical stability and photocatalytic performance. Increasing Zn content induces a transition in KMgF 3 's crystal structure to a pseudo-cubic tetragonal form, which remains mechanically stable for both pristine KMgF 3 and KMg (1-x) Zn x F 3 . Zn inclusion introduces versatile nonlinearity in terms of brittleness , stiffness, mechanical strength , and thermal behavior. This comprehensive analysis underscores anisotropy, mixed bonding, Debye fluctuations, and melting temperature variations. Notably, among the systems examined, KMg 0.25 Zn 0.75 F 3 stands out as an outstanding candidate for applications in photovoltaics and water splitting, thanks to its exceptional optical performance.