Novel electronic and magnetic properties in AlN nanoribbons: First-principles prediction

摘要: Based on first-principles calculations, we investigate the electronic structure and magnetic properties of bare hydrogen-terminated AlN nanoribbons (NRs). When both Al N edges are terminated by hydrogen, it exhibits a semiconducting behavior with direct band gap 2.76 eV. The H-terminations at edge lead to ferromagnetic (FM) ground state net moment per unit cell, while H-terminated an antiferromagnetic property. For AlNNRs, half-metallic, semiconducting, or metallic characters all obtained, dependent spin alignments states. These predicted diverse tunable endow AlNNRs potential applications in electronics spintronics.