Anisotropic Electrene T'-Ca2P with Electron Gas Magnetic Coupling as Anode Material for Na/K Ion Batteries

TL;DR

This study proposes a novel 2D electrene T'-Ca2P monolayer as a promising anode material for Na/K ion batteries, demonstrating favorable electronic, magnetic, and electrochemical properties through first-principle calculations.

Contribution

It introduces a stable T'-Ca2P monolayer with unique magnetic and semiconducting properties as an anode for Na/K batteries, supported by theoretical calculations.

Findings

High theoretical capacity of 482 mAh/g for Na and K.

Low anisotropic migration energy barriers for ion diffusion.

Promising voltage and stability for battery applications.

Abstract

There is an urgently need for the high-performance rechargeable electrical storage devices as supplement or substitutions of lithium ion batteries due to the shortage of lithium in nature. Herein we propose a stable 2D electrene T'-Ca2P as anode material for Na/K ion batteries by first-principle calculations. Our calculated results show that T'-Ca2P monolayer is an antiferromagnetic semiconducting electrene with spin-polarized electron gas. It exhibits suitable adsorption for both Na and K atoms, and its anisotropic migration energy barriers are 0.050/0.101 eV and 0.037/0.091 eV in b/a direction, respectively. The theoretical capacities for Na and K are both 482 mAh/g, while the average working voltage platforms are 0.171-0.226 V and 0.013-0.267 V, respectively. All the results reveal that the T'-Ca2P monolayer has promised application prospects as anode materials for Na/K ion batteries.