DFT calculations on the small zigzag C3N nanoribbons

Abstract

In this work, the structural, electronic and Physico-chemical properties of small zigzag C3N nanoribbons have been investigated by density functional theory (DFT).  The atomic structure of 1-D zigzag C3N nanoribbons have been created from the honeycomb structure of 2D- C3N monolayer, with carbon atoms in the centre and n=4 zigzag edges (Z4- C3N). The CCN edge atomic configuration of Z4-C3N nanoribbons has been studied without strain. The charge analysis, density of states (DOS) and projected density of states (PDOS) have been established with DFT/QE calculations. The results indicate that the presented atomic configuration of Z4-CCN- C3N nanoribbon exhibits metallic character with the indirect bandgap of 0.379 eV, which is consistent with the literature. The size effect on 4Z- C3N nanoribbons is strong. The carbon atoms in the centre of Z4- C3N nanoribbon improve the dimensional reduction of pristine 2D C3N compared to other configurations. The small band gap value contributes to the high conductivity for Z4-CCN- C3N nanoribbons. Thus, the obtained good electronic properties such as electrophilic and maximum electron flow parameters suggest that the presented Z4- C3N nanoribbons can be applied in Lithium-Ion Batteries (LiBs).