Electronic and transport properties of boron and nitrogen passivated zigzag graphene nanoribbons

Abstract

A systematic study is conducted on 8ZGNR by edge terminations with boron and nitrogen at I and II termination sites by replacing hydrogen atoms in a single layer and in two probe systems. Electronic properties were observed in the DFT framework. Non-equilibrium green’s function (NEGF) tool was used to study the transport properties. Analysis of band structure, total energy, formation energy, and projected density of states (PDOS) suggest that despite Boron and Nitrogen passivation at all the termination sites, the electronic behavior of the system remains metallic. The analysis of Transmission spectra also confirms its metallic behavior in all these cases. This study reveals that B and N passivated graphene nanoribbons are sensitive to electronic transmission. This fact makes it potentially useful for application in nano interconnect and nano-electronic devices.