# Ab Initio Study of the Structures, Bonding Interactions, and Thermal Stability of the Li-Decorated 2D Biphenylene Sheet

## TL;DR

This paper explores how adding lithium atoms to a 2D biphenylene sheet affects its structure, stability, and potential use in lithium-ion batteries.

## Contribution

The study reveals new structural phenomena like Li zigzag wires and metallic Li monolayers on biphenylene sheets.

## Key findings

- Lithium-decorated biphenylene sheets show high Li storage capacity compared to previous reports.
- Ab initio simulations confirm the thermal stability of Li-decorated structures at room temperature.
- Lithium zigzag wires and metallic monolayers form beyond a certain coverage threshold.

## Abstract

We performed an extensive study on the most stable structures, the electronic properties, and the thermal stability of the 2D biphenylene sheet decorated with Li atoms. Our structural results show that the Li storage capacity of biphenylene is much higher than that recently reported, which increases the interest in this 2D material as a promising anode material for Li-ion batteries, although Li diffusion is not expected at room temperature. Moreover, we found striking phenomena that had not been detected yet, such as the formation of Li zigzag wires and metallic Li monolayers on the biphenylene sheet beyond a certain coverage threshold. In our calculations, we use high-level density-functional theory, quantum chemical topology analysis, and ab initio molecular dynamics simulations. In particular, the latter methodology allows for confirming the stability of the predicted Li-decorated biphenylene structures at room-temperature conditions.