Magnetic and supercapacitor applications of LiFe2O4 nanoparticles through sol-gel auto-combustion technique with theoretical representation

Abstract

The article explores the synthesis of lithium ferrite nanoparticles (LiFe₂O₄) using the sol-gel auto-combustion process. The synthesized nanoparticles were characterized by X-ray diffraction, Field Emission Scanning Electron Microscope, High Resolution Transmission Electron Microscope, Fourier Transform Infrared, Vibrating Sample magnetometer and Cyclic Voltammetry techniques. X-ray diffraction showed that the single-phase lithium ferrite nanoparticles with a crystallite size of 35 nm. FT-IR spectra revealed that the vibrational assignments which is absorption metal ranges for tetrahedral and octahedral sites. The FE-SEM images of LiFe₂O₄ owed cubical particle with minimal agglomeration. The recorded HR-TEM analysis of LiFe₂O₄ revealed a polycrystalline nature with layered morphology. The selected area electron diffraction pattern indicates that distinct ring formation which confirming the single-phase cubic structure. The VSM measurements have confirmed that the saturation magnetization, remanence and coercivity of single-phase lithium ferrite nanoparticles were determined to be 43emu/g, 21emu/g and 9 Oe, respectively. Cyclic voltammetry study reveals the specific capacitance value of 201 Fg^-1 observed at a scanning rate of 2 mVs⁻¹. The theoretical estimation was carried out by Density Functional Theory method. The title compound's NLO characteristics were calculated using first-order hyperpolarizability. The energy gap between HOMO and LUMO demonstrates that charge moves within the molecule. The MEP and Mulliken charges were calculated and analyzed.