Electronic structures of Fe-terminated armchair boron nitride nanoribbons

Abstract

Using first-principles calculations, we investigate the structural, electronic, and magnetic properties of Fe-terminated armchair boron nitride nanoribbons (Fe-ABNNRs). We find that Fe atoms can form a dimerized zigzag chain along the armchair edge. Different from the semiconducting H-terminated ABNNRs, the Fe-ABNNRs are antiferromagnetic metals. When one edge is terminated by Fe atoms and the other edge by H atoms, the ABNNRs become half-metals regardless of the ribbon width. Other transition-metal terminated nanoribbons are also examined, which are semiconductors or half-metals with diverse magnetic states depending on the types of metals.