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 highlight

SUBMITTER: Saikot MSH 

PROVIDER: S-EPMC12531996 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature