The potential applications of phosphorene as anode materials in Li-ion batteries

TL;DR

This study uses density functional theory to evaluate phosphorene's potential as a high-capacity anode material in Li-ion batteries, highlighting its strong Li binding, minimal volume change, and favorable electronic properties.

Contribution

It provides the first detailed theoretical analysis of phosphorene's electrochemical properties as anode material for Li-ion batteries.

Findings

Li binds strongly with phosphorene with significant electron transfer.

Phosphorene exhibits a high theoretical capacity of 432.79 mAh/g.

Volume change upon lithiation is only 0.2%."

Abstract

The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional phosphorene as electrode materials. Our results show that Li atoms can bind strongly with phosphorene monolayer and double layer with significant electron transfer. Besides, the structure of phosphorene is not much influenced by lithiation and the volume change is only 0.2\%. A semiconducting to metallic transition is observed after lithiation. The diffusion barrier is calculated to 0.76 and 0.72 eV on monolayer and double layer phosphorene. The theoretical specific capacity of phosphorene monolayer is 432.79 mAh/g, which is larger than other commercial anodes materials. Our findings show that the high capacity, low open circuit voltage, small volume change and electrical conductivity of phosphorene make it a good candidate as electrode material.