Structural and electronic properties of III-nitride nanoribbons

The structural and electronic properties of group III-nitride nanoribbons have been systematically investigated using density functional theory calculations. We computed the edge stresses and edge moduli for III-nitride nanoribbons with a variety of widths and edge terminations, including bare, fully as well as partially hydrogen-passivated edges. In addition, fluorine-passivated zigzag-terminated nano ribbons were also investigated. Our results show that all edges of III-nitride nanoribbons are subjected to compressive stresses. The magnitude of edge stresses strongly depends on the edge terminations. Compressive stress states of nanoribbon edges result in drastically different edge distortions and edge elastic moduli, depending again on the edge configurations Finally, the electronic band structures are calculated for all zigzag-terminated nanoribbons. We found only fully-passivated nanoribbons are semiconductors with indirect bandgaps. These results suggest that edge terminations significantly affect the edge elastic properties as well as the electronic properties of group III-nitride nanoribbons and their applications. Published by AIP Publishing.