Electronic and Molecular Structures of III-V Hetero-Nanostructures

Abstract

We computationally design GaN and GaP heteroatom nanostructures of nanoribbons (NRBs), nanorings (NRGs), and nanotubes (NTBs), and study the atomistic and electronic structures theoretically. First-principles calculations demonstrate that GaN finite NRBs have a flat molecular plane whereas GaP NRBs break the flatness of the NRB molecular planes. Although an NRG is produced by rolling an NRB (head to tail), the GaP system produces a specific NRG having a "magic ring numbe" whereas the GaN system can freely change the NRG diameter. A NTB stacked by these NRGs has a potential to be a one-dimensional semiconductor having a band gap of 1.5 ∼3 eV and effective mass ratios 0.3 ∼1.7 eV for an electron and a hole.