Electronic and Optical Properties of Double Perovskite Oxide LaFeWO6: A Theoretical Understanding from DFT Calculations

Abstract

In recent years, double perovskite oxides have gained attention as promising candidates in the realms of solar cells and catalysis. By adjusting their composition and engineering the band gap, numerous materials are being developed for energy-related applications. Oxide perovskites offer the benefit of a longer carrier lifetime compared to halide perovskites, which is advantageous for energy applications. In this study, we present a systematic theoretical analysis of a double perovskite oxide, examining his composition. The associated electronic and optical properties are discussed, along with prospects for identifying highly efficient materials within this family. This paper reports the study of electronic and optical properties of double perovskite oxide LaFeWO6 by utilizing the FP − LAPW method within the framework of (DFT). Results of density of states and energy bands are presented. The direct band gaps have been found for the systems by using the GGA approximation. Calculations of optical properties is also presented by considering the variations of optical parameters as a function of incident photon energy. The results indicate that LaFeWO6 exhibits a suitable band gap (0.71eV) for visible light absorption, along with promising electronic properties, making it a candidate for photocatalytic and photovoltaic applications.