Issue 28, 2024

C6N2S monolayer: an auxetic material with ultralow diffusion barrier and high storage capacity for potassium-ion batteries

Abstract

The development of advanced anode materials is crucial for the applications of K-ion batteries (KIBs). In this study, swarm-intelligence structure search calculations have identified an auxetic C6N2S monolayer as a promising candidate with a desirable combination of storage capacity, rate capacity, and cycling endurance for KIBs. This monolayer exhibits a unique wavy structure, comprising S atoms forming valleys and interconnecting graphene-like nanoribbons forming peaks, with edge-sharing C4N2 rings. Its intrinsic metallicity, stemming from π-electron delocalization, facilitates favorable electronic conduction. The C6N2S monolayer spontaneously adsorbs two-layer K atoms, resulting in a stoichiometric composition of C6N2SK4 and a high storage capacity of 812 mA h g−1. The ultralow diffusion barrier of 0.03 eV along the valley ensures ultrafast ion transportation, while a moderate open circuit voltage of 0.28 V enhances battery safety. Furthermore, its auxetic behavior contributes to cycling stability. These remarkable properties of the C6N2S monolayer are attributed to its unique structural morphology and electron configuration induced by multiple-bond patterns.

Graphical abstract: C6N2S monolayer: an auxetic material with ultralow diffusion barrier and high storage capacity for potassium-ion batteries

Supplementary files

Article information

Article type
Paper
Submitted
03 Apr 2024
Accepted
07 Jun 2024
First published
19 Jun 2024

J. Mater. Chem. A, 2024,12, 17557-17564

C6N2S monolayer: an auxetic material with ultralow diffusion barrier and high storage capacity for potassium-ion batteries

J. Gao, W. Zhang, A. Bergara and G. Yang, J. Mater. Chem. A, 2024, 12, 17557 DOI: 10.1039/D4TA02238F

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