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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.

The development of important materials for photovoltaic applications is rapidly advancing, particularly in the field of perovskite materials. This study investigates the optical and electronic characteristics of CH 3 NH 3 Pb I3 and analyzes the influence of doping in perovskite CH 3 NH 3 Pb I3 with different concentrations of sodium ions Na+. In this study, we employed Density Functional Theory to assess the optical and electronic properties of both pure and Na+ ion-doped CH 3 NH 3 Pb I3, with Na+ concentrations of 12.5 %, 25 %, and 37.5 %. The bandgap energy of pure CH 3 NH 3 Pb I3 rises from 1.205 eV to 1.573 eV as the concentration of Na+ ions increases from 0 % to 37.5 %, respectively. Doping with Na+ ions leads to an increase in the absorption coefficient of pristine CH 3 NH 3 Pb I3 perovskite in both UV and visible ranges. Doping likewise affects the density of states, dielectric function, and the refractive index of CH 3 NH 3 Pb I3 material. These findings offer vital insights into modulating the electronic and optical characteristics of CH 3 NH 3 Pb I3 through Na+ ion doping.

At present, Organic-inorganic hybrid methylammonium lead halide perovskites MAPbX3 (MA= CH3NH3; X = Cl, Br) have recently attract attention scientific researchers, as a promising candidate for photovoltaic and optoelectronic devices. We have studied the electronic structures and optical properties of perovskites CH3NH3PbBr3 and CH3NH3PbCl3, using density functional theory (DFT). These physical properties are calculated by CASTEP code, such as the band structures, total density of states (TDOS), absorption coefficient, refractive index and optical conductivity. The analysis of band gap shows that these two perovskites are semiconducting materials. Calculated absorption coefficient of CH3NH3PbBr3 and CH3NH3PbCl3 shows an absorption peak around 3.87 eV and 2.04 eV, respectively. The above results provide good agreement with experimental work for optoelectronic properties of CH3NH3PbBr3 and CH3NH3PbCl3 materials.

The paper investigates the electronic and optical properties of graphene, under the external electric field (Eext) according to perpendicular direction, using density functional theory (DFT). Applying the Eext to the graphene sheet modifies its electronic and optical properties, including the band gap energy, total density of states (TDOS), absorption coefficient, dielectric function, and refractive index. Graphene’s band gap is opened by the application of Eext to its structure. As a result of the effect of Eext on graphene layer, its absorption coefficient increases in the ultraviolet (UV) range and decreases in the visible range. We found that the electronic and optical properties of graphene material, can be altered by a perpendicular excitation applied to its structure.