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First-Principles Investigation of 2D Copper Boride as a High-Performance Anode for Lithium-Ion Batteries · arXivDesk

2608.12824Aug 13, 2026

First-Principles Investigation of 2D Copper Boride as a High-Performance Anode for Lithium-Ion Batteries

Subhasis Sarkar, Rajnendra Singh, Brahmananda Chakraborty, Sridhar Sahu

Abstract

In this study, we investigate the two-dimensional copper boride, Cu $_8$ B $_{14}$ , as a possible anode material for lithium-ion batteries using first-principles calculations. We found that the structural integrity of the monolayer was preserved even at elevated temperatures, while electronic calculations confirm the metallic character of the pristine and Li-loaded systems. On systematic lithiation on Cu $_8$

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In this study, we investigate the two-dimensional copper boride, Cu₈B₁₄, as a possible anode material for lithium-ion batteries using first-principles calculations. We found that the structural integrity of the monolayer was preserved even at elevated temperatures, while electronic calculations confirm the metallic character of the pristine and Li-loaded systems.

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Researchers working in cond-mat.mtrl-sci and adjacent areas.

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The paper addresses: First-Principles Investigation of 2D Copper Boride as a High-Performance Anode for Lithium-Ion Batteries.
In this study, we investigate the two-dimensional copper boride, Cu₈B₁₄, as a possible anode material for lithium-ion batteries using first-principles calculations.