DFT Investigation of the Swelling Effect in Intercalated C3N
G.T. Kasprzak
Institute of Physics, Czestochowa University of Technology, Ave. Armii Krajowej 19, 42-200 Czestochowa, Poland
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Faced with the growing demand for reliable, cheap, and easy-to-recycle batteries, scientists are faced with the task of finding new and promising electrode materials. Based on the ab-initio analysis of 2D carbon and nitrogen material, we found that the C3N compound is one of the many potential candidates for use as anode material in Li- and Na-ion batteries. Here, bilayer C3N material was studied after the intercalation of Li and Na atoms. In our previous research about monolayer C3N, we performed first-principles calculations to investigate the geometric structure, binding energies, and band structure variations after surface ion adsorption. We found that the Li and Na atoms prefer to stay in the hollow site among hexagonal carbon rings. To find how the bilayer system degenerate, we relax the structure of the pure bilayer and with the Na and Li atoms, to discover how the Li/Na behave and how it will affect the distance between layers.

DOI:10.12693/APhysPolA.142.172
topics: C3N, electronic properties, electrode materials, DFT calculations