First-principles investigation of structural, electronic, optical, mechanical, and phonon properties of Pb- and Sn-based cubic oxide perovskites for optoelectronic applications

Abstract

This study presents a comprehensive first-principles investigation of Pb- and Sn-based cubic perovskites (TiPbO₃, TiSnO₃, ZrPbO₃, and ZrSnO₃) using DFT within GGA-PBE and mGGA-rSCAN frameworks. Structural analysis confirms thermodynamic and structural stability for all compounds, with ZrPbO₃ showing the lowest formation energy. Electronic band structure results reveal semiconducting behavior for TiPbO₃ (1.996 eV), TiSnO₃ (1.133 eV), and ZrPbO₃ (2.349 eV), making them suitable for visible-light photovoltaics and photodetectors. In contrast, ZrSnO₃, due to its metallic behavior, could be useful as a conductive layer or as an electrode in optoelectronic devices. Optical analysis highlights strong absorption in the visible region for TiSnO₃ and ZrPbO₃, while ZrSnO₃ shows exceptional UV absorption (6.5 × 10⁵ cm⁻¹), suitable for UV shielding and plasmonic devices. High dielectric constants and low reflectivity further support optoelectronic and coating applications. Mechanical properties show TiSnO₃ and ZrPbO₃ possess high stiffness and ductility, ideal for flexible devices, while TiPbO₃'s anisotropy suits directional applications such as piezoelectric. ZrSnO₃ is mechanically and dynamically unstable, limiting its immediate applicability. Anisotropy and phonon analyses confirm TiPbO₃ and ZrPbO₃ as mechanically and dynamically robust materials. Overall, TiSnO₃, TiPbO₃, and ZrPbO₃ emerge as promising multifunctional candidates for optoelectronic, energy, and stress-sensitive applications.