Enhanced super capacitor applications of lithium doped zinc oxide nanoparticles with theoretical approach

Abstract

In this paper, lithium-doped zinc oxide nanoparticles are successfully fabricated through the simple co-precipitation method. An analysis of the prepared Li doped ZnO nanoparticles were carried out by XRD, FESEM, HRTEM, and cyclic voltametry techniques. The XRD spectrum of bare ZnO and Li doped ZnO nanoparticles illustrates the formation of a hexagonal Wurtzite structure and the crystallite sizes are 20 and 18nm. The morphology of lithium-doped zinc oxide nanoparticles has been characterized by FESEM and HRTEM, indicating their spherical shape. The EDAX spectrum indicates the elementary composition, namely Zn and O. When the CV analysis of the lithium-doped zinc oxide nanoparticles is performed at a scan level of 2 mVs−1, the specific capacitance value of the prepared nanoparticles reaches 401 F/g. It is clear from the prepared sample reveals that supercapacitor behavior. The theoretical estimation was carried out by DFT with B3LYP/LANL2DZ technique. Bond lengths and bond angles were calculated and also verified by the same level of theory. The title compound's NLO characteristics were assessed using first-order hyperpolarizability calculation. The energy difference between Homo and Lumo demonstrates that charge moves throughout the molecule. The calculated atomic charges were confirmed by Mulliken method.