Anisotropic electrene T'-Ca2P with electron gas magnetic coupling as anode material for Na/K ion batteries

Jiaxin Jiang; Kai Wang; Hongyan Guo; Guizhong Zuo; Zhiwen Zhuo; Ning Lu

doi:10.1039/d1cp05365e

Anisotropic electrene T'-Ca₂P with electron gas magnetic coupling as anode material for Na/K ion batteries

Phys Chem Chem Phys. 2022 May 4;24(17):10567-10574. doi: 10.1039/d1cp05365e.

Authors

Jiaxin Jiang¹, Kai Wang¹, Hongyan Guo¹, Guizhong Zuo², Zhiwen Zhuo¹, Ning Lu¹

Affiliations

¹ Anhui Province Key Laboratory of Optoelectric Materials Science and Technology, Key Laboratory of Functional Molecular Solids Ministry of Education, and Department of Physics, Anhui Normal University, Wuhu, Anhui 241000, China. zhuozw@ahnu.edu.cn.
² Institute of Plasma Physics, HIPS, Chinese Academy of Sciences, Hefei, 230031, China.

PMID: 35445237
DOI: 10.1039/d1cp05365e

Abstract

There is an urgent need for high-performance rechargeable electrical storage devices as a supplement or a substitution for lithium ion batteries (LIBs) due to the shortage of lithium in nature. Herein we propose a stable 2D electrene T'-Ca₂P as an anode material for Na/K ion batteries developed using first principles calculations. Our calculated results show that the T'-Ca₂P monolayer is an antiferromagnetic semiconducting electrene with a 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 the b/a direction, respectively. The theoretical capacities for Na and K are both 482 MA h g^-1, whereas 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 promising prospects for application as an anode material for Na/K ion batteries.