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A Comparative Study of Al, B, Ga Encapsulation in c-Based Nanomaterial in Li-Ion Batteries: Functional Analysis by DFT Computations

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Abstract:

Several group 13 elements-based materials offer excellent performance in alkali metal ion batteries due to their high capacity and self-repairing capabilities, providing a good balance between energy and power density. Germanium carbide (GeC) has been developed and studied as an anode material for lithium (Li), boron (B), aluminum (Al), and gallium (Ga) ion batteries. This is because it forms nanoclusters such as Ge(Li2)C, Ge(B2)C, Ge(Al2)C, and Ge(Ga2)C, which have been identified using density functional theory (DFT) calculations. Extensive research has been conducted on these complexes using computational methods, including the analysis of charge density differences (CDD), total density of states (TDOS), and electron localization function (ELF) to understand the behavior of these hybrid clusters. When a small amount of Li, B, Al, or Ga enters the Ge-C layer, it helps maintain electrode stability even in the presence of numerous ions, improving the battery's capacity retention. Increasing the amount of Ge and C can enhance battery capacity through these nanoclusters, as well as improve conductivity for faster battery operation. Additionally, using GeC as an anode may prolong battery life by preventing electrode degradation and increasing capacity due to improved surface effects. This research article discusses recent advancements in anodes made from boron, aluminum, or gallium, as well as their energy storage capabilities. It also explores how DFT studies can address upcoming scientific challenges and provides insights into future research directions.

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Periodical:

Key Engineering Materials (Volume 1061)

Pages:

109-126

DOI:

https://doi.org/10.4028/p-BAgm7V

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Online since:

August 2026

Authors:

Fatemeh Mollaamin*, Majid Monajjemi

Keywords:

Density of States, Energy-Saving, Germanium Carbide, Novel Hybrid-Ion Batteries

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© 2026 Trans Tech Publications Ltd. All Rights Reserved

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