Two-dimensional PC3 as a promising anode material for potassium-ion batteries: First-principles calculations

doi:10.1088/1674-1056/abf10e

Abstract With the diversified development of the battery industry, potassium-ion batteries (PIBs) have aroused widespread interest due to their safety and high potassium reserves on earth. However, the lack of suitable anode materials limits their development and application to a certain extent. Based on first-principles calculations, we investigate the possibility of using PC₃ monolayer as the anode material for PIBs. PC₃ sheet has excellent electrical properties and meets the prerequisite of anode materials. The storage capacity of potassium is as high as 1200 mAh·g^-1, which is better than many other reported potassium-ion anode materials. In addition, the outstanding advantages of PC₃ sheet, such as low diffusion barrier and moderate open-circuit voltage, make it a potential anode candidate for PIBs.

Keywords: two-dimensional materials potassium-ion batteries first-principles

Received: 06 January 2021
Revised: 03 March 2021
Accepted manuscript online: 23 March 2021

PACS:	68.65.-k	(Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties)
	82.47.Cb	(Lead-acid, nickel-metal hydride and other batteries)
	71.20.Nr	(Semiconductor compounds)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11574167 and 11874033) and the KC Wong Magna Foundation in Ningbo University.

Corresponding Authors: Xiangmei Duan
E-mail: duanxiangmei@nbu.edu.cn

Cite this article:

Chun Zhou(周淳), Junchao Huang(黄俊超), and Xiangmei Duan(段香梅) Two-dimensional PC₃ as a promising anode material for potassium-ion batteries: First-principles calculations 2021 Chin. Phys. B 30 056801

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Two-dimensional PC3 as a promising anode material for potassium-ion batteries: First-principles calculations

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Two-dimensional PC₃ as a promising anode material for potassium-ion batteries: First-principles calculations