Electronic and magnetic properties of BNC nanoribbons: a detailed computational study

Abstract

Using density functional theory (DFT), we perform a systematic study of the electronic structure of zigzag edge BNC nanoribbons, which have an equal number of boron, carbon and nitrogen atoms. We study two nanoribbon structures. One of them is terminated by carbon and nitrogen atoms on opposite edges, whereas the other is terminated by carbon and boron atoms on opposite edges. We explore the effect of passivation of the edge atoms on the electronic and magnetic properties of the nanoribbons. We also evaluate the changes in these effects brought about by varying the width of the nanoribbons. Our results show that, for ribbons of small width, the ones with a boron edge show semiconducting behaviour regardless of the nature of edge passivation, whereas nitrogen-edged nanoribbons display a range of conduction properties including half-metallic, metallic and semiconducting properties depending on the nature of edge passivation. On the other hand, ribbons of larger width show metallic behaviour. We also study the effect of external electric fields on the band structure of both boron-edged and nitrogen-edged nanoribbons and the trends in these effects with varying width. We find that both boron- and nitrogen-edged nanoribbons retain their zero-field conduction properties even in the presence of an electric field directed from the boron/nitrogen edge to the carbon edge. Our transport study of hydrogen-passivated carbon- and nitrogen-edged zigzag BNC nanoribbons reveals strong spin--filter properties.