Analysis of Electronic Structure and Spectral Properties with Mastering the Density of States for Germanium Carbide Nanoparticles through Al, B, Ga Encapsulation instead of Li in Ion Batteries: A Density Functional Theory Study

Abstract

Multivalent-ion batteries are being looked at as possible replacements for lithium-ion batteries (LIBs) because they can store more energy and are safer. In this study, we looked into using germanium carbide (GeC) anode in multivalent-ion batteries. Boron group atoms-based materials, with impressive capacity utilization and self-healing ability, provide better alternatives for alkali metal ion batteries that exhibit all-round performance with the balance of energy/power density. Germanium carbide has been designed and charachterized as an anode electrode for lithium, boron, aluminum and gallium-ion batteries due to forming GeCLi₂, GeCB₂, GeCAl₂ and GeCGa₂ nanoclusters. A research on energy-saving by GeCLi₂, GeCB₂, GeCAl₂ and GeCGa₂ complexes was probed using computational approaches due to density state analysis of charge density differences, total density of states, electron localization function for hybrid clusters of GeCLi₂, GeCB₂, GeCAl₂ and GeCGa₂. Insering Li, B, Al or Ga on the Ge–C layer could improve the structural stability of the electrode material at high multiplicity, thereby improving the capacity retention rate. Higher Ge/C content can increase battery capacity through GeCLi₂, GeCB₂, GeCAl₂ and GeCGa₂ nanoclusters for energy storage process and improve the rate performances by enhancing electrical conductivity. Our findings show a new type of material that can handle the rapidly growing need for higher battery power, and they also present a useful approach for creating alloying electrodes, which are considered some of the best options for future battery technology.