Theoretical Investigation of C3N Monolayer as Anode Material for Li/Na-Ion Batteries

G.T. Kasprzak, K.M. Gruszka, A.P. Durajski Institute of Physics, Częstochowa University of Technology, al. Armii Krajowej 19, 42-200 Częstochowa, Poland

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Next-generation renewable energy technology requires electrode materials with suitable structural, electronic, and mechanical properties. Based on the ab initio analysis of 2D carbon and nitrogen material, we found that C3N monolayer is one of the promising candidates for use as an anode material in Li- and Na-ion batteries. In particular, we performed first-principles calculations to investigate the geometric structure, binding energies and band structure variations of the C3N monolayer after surface ion adsorption. We find that the Li and Na atoms prefer to stay in the hollow site among a hexagonal carbon ring and the second energetically most favorable site is the bridge site over the C-C bond. Moreover, our results demonstrate that after lithiation and sodiation, a semiconductor-to-metal transition is observed in the C3N monolayer. The calculated theoretical capacity for Li and Na storage on the C3N monolayer reaches 267.81 A h/g, which indicates the potential of C3N to be a 2D anode material for lithium- and sodium-ion batteries.

DOI:10.12693/APhysPolA.139.621 topics: C3N, electronic properties, anode materials, DFT calculations