Insight into the effect of rare earth $RE=Ce,\; Nd,\; Gd$ elements on the physical properties of Pb-Based Pervoskite Oxides ($PbREO_3$)

TL;DR

This study computationally investigates how rare earth elements Ce, Nd, and Gd influence the electronic, optical, thermoelectric, and structural properties of Pb-based cubic perovskite oxides, revealing their potential for device applications.

Contribution

It provides a comprehensive computational analysis of the effects of specific rare earth elements on Pb-based perovskites, including stability, electronic, optical, and thermoelectric properties, with results aligning with experimental data.

Findings

PbCeO3 is an n-type semiconductor.

PbGdO3 and PbNdO3 are p-type semiconductors.

All materials exhibit significant visible light absorption.

Abstract

The electronic, elastic, structural, thermoelectric and optical parameters of the Pb-based cubic perovskites $PbREO_3\; (RE=Ce,\; Gd,\; Nd)$ were calculated using the WIEN2k Package. The mechanical optimization and structural stabilities were evaluated. The found results are in full agreement with the experimental ones. The obtained elastic results show that these perovskites behave as stable ductile materials, and their higher $Y$ value gives them a rigid structures. The $PbCeO_3$ presents n-type semiconductor while $PbREO_3\; (RE= Gd,\; Nd)$ exhibit p-type semi-conductor with gap energies of $2.60\;eV$, $1.02\;eV$ and $1.55\;eV$, respectively. The optical properties show that $PbREO_3\; (RE=Ce,\; Gd,\; Nd)$ have significant absorption in the visible light region with low reflectivity. The thermoelectric properties present a desired electrical performance at room temperature for all materials. For these generation of materials the effect of RE on Pb-based cubic perovskite oxides can be exploited in manufacturing of thermoelectric, mechanic and optoelectronic devices.