Effects of surface modifications on band gaps and electronic states of GaN/InN core/shell nanowires

摘要

Using density-functional theory,we investigate the effects of surface modifications on electronic properties of GaN/InN core/shell nanowires (CSNWs) with different core radii and shell thicknesses in triangular and hexagonal shapes.Our calculations demonstrate that surface modifications with H and F substantially modulate the band gaps and induce the separation of electrons and holes.The results elucidate that surface modifications change electronic structures of CSNWs with a transition from type-I hand alignment to quasi-type-Ⅱ,which could open a new way in the field of renewable energy applications.