Computer simulation of edge-terminated carbon nanoribbons

Abstract

In this paper, we present the results of ab initio simulation of edge-terminated carbon nanoribbons (CNRs). The calculations were performed using the electron density functional theory with the expansion of electron wave functions in plane waves in the Quantum Espresso software package [1]. The effect of various edge termination types on the band structure of graphene nanoribbons is studied. The data obtained showed that hydrogen and fluorine termination has a very weak effect on the structure. Sulfur or bromine termination causes a semiconductor-to-metal transition. The cause of the change in the conductivity type is the appearance of the electron dispersion curve crossing the nanoribbon band gap. At the same time, the dispersion dependences of the ribbon edge-terminated with alternating chlorine and hydrogen atoms do not exhibit such a change, and the curve mentioned above is not observed. The causes of the observed effects are analyzed.