Spectral and electronic properties of Ge-based anode material through group 13 substitution in LIBs: a density of states study

Abstract Group 13 elements-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 and cycling stability. Germanium carbide (GeC) has been designed and characterized as an anode electrode for lithium (Li), boron (B), aluminum (Al) and gallium (Ga)-ion batteries due to forming Li2(GeC), B2(GeC), Al2(GeC) and Ga2(GeC) nanoclusters. A vast study on energy-saving by Li2(GeC), B2(GeC), Al2(GeC) and Ga2(GeC) complexes was probed using computational approaches due to density state analysis of charge density differences (CDD), total density of states (TDOS) and localized orbital locator (LOL) for hybrid clusters of Li2(GeC), B2(GeC), Al2(GeC) and Ga2(GeC). A small portion of Li, B, Al or Ga entered 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 Li2(GeC), B2(GeC), Al2(GeC) and Ga2(GeC) nanoclusters for energy storage process and improve the rate performances by enhancing electrical conductivity. Besides, GeC anode material may advance cycling consistency by excluding electrode decline and augments the capacity owing to higher surface capacitive impacts. In this research article, the recent progress of boron, aluminum or gallium–based anodes and their storage mechanism is presented. The current strategies used as engineering solutions to meet the scientific challenges ahead are discussed, in addition to the insightful outlook for possible future study.