Diameter-dependent structural and electronic property of fused porphyrin nanotubes: A density functional study

Abstract

We have systematically carried out a density functional theory-based investigation to understand the structural and electronic properties of various fused metalloporphyrin nanotubes (MPNT; M = Sc and Ti) by varying their diameters ranging from 7.91 Å to 18.70 Å for ScPNT and 7.90 Å to 18.59 Å for TiPNT. Binding energies and curvature energies are calculated to access the binding strength and stability of the nanotubes (NTs). From band structure and density of states, it is observed that the ScPNTs are metallic in nature and TiPNTs are semiconductors with small band gaps. The energy gap increases with increasing tube diameter. Our study also indicates that the transition metal atoms play an important role in determining the electrical nature (metallic or semiconducting) of the NTs. Furthermore, work functions for the fused NTs are found to decrease with increasing tube diameter. These results may have direct relevance to the technological applications in terms of band gap engineering or controlled thermionic emission.