STUDY AND ANAYSIS OF ELECTRONIC AND MAGNETIC PROPERTIES OF LINICOALO2 (NCA) MATERIALS USING DENSITY FUNCTIONAL THEORY FOR LITHIUM-ION BATTERY APPLICATIONS

• Main Author: Zhillan Abdullah, Albani
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/64847
• Institution: Institut Teknologi Bandung

In this research, a study and analysis of electronic and magnetic properties of the material LiNiCoAlO2 or better known as NCA will be carried out. NCA is a Nickel based cathode which is popular for use as an active cathode element for Lithium-ion Batteries (LIBs) for electric vehicle. The reason why NCA cathodes are popular for use is because the redox activity of nickel occurs at a higher potential than Lithium compared to other cathode materials such as iron (Fe) or manganese (Mn) in LMO. NCA also has a relatively cheaper price and is more environmentally friendly than other compositions. This research was conducted using the density functional theory (DFT) method which can solve the problem of many body systems in which electrons do not interact with each other and the input parameters are determined from the start. We hope that the expected output data can provide relevant data for use in developing LIBs. In this study, a trigonal bulk system is used with space group R3-m (h) with lattice parameters a = 2.86 ? and c = 14,2199 ?. Calculations mainly done using the Quantum open source package for research in electronic structure, simulation, and optimization (Quantum ESPRESSO) which is carried out on a nanoscale based on the first principle with Perdew-Burke-Ernzerhof (PBE) effective potential that utilizes the plane wave set. Then visualization of the structure is carried out using Visualization for Electronic and Structural Analysis (VESTA) so that the properties in the reciprocal space can be analyzed according to the band structure pattern and functional graph plots using IGOR which can interpret the density of state (DOS) curve, and projected density of states (PDOS). The optimization of the structure is done by performing SCF calculations to get the Cut-off energy and K-point values which are then carried out in subsequent calculations such as N-SCF, Bands, Band structure, DOS, and PDOS. Then we will vary the Ni compound on NCA to then point out the effect of increasing Nickel compound in NCA to the potential and capacity of NCA.