Anomalous energy-gap behaviour of armchair BC3 ribbons due to enhanced π-conjugation

Abstract

The effect of edge passivation on armchair BC3 ribbons is studied by first-principles calculations. The removal of passivating hydrogen from the edge boron atoms provides higher stability and makes the narrower ribbons metallic due to the enhanced π-conjugation along the edge. However, an increase in the ribbon width results in an unprecedented metal-to- semiconductor transition. © 2012 The Royal Society of Chemistry.