Electron delocalization in single-layer phthalocyanine-based covalent organic frameworks: a first principle study.

ABSTRACT: In this work, we first investigate the localized electronic states in the band structures of three single-layer COFs based on typical building units of COFs chemistry. Our results confirm that the polar nature of strong bonds in these building units is a hindrance to a fully delocalized structure and disfavors the band-like mechanism of transport. We then show that a rational design of the building units can lead to dispersive band states in the electronic structure and results in conducting single-layer COFs. We demonstrate this strategy by investigating the charge carrier transport in a series of single-layer Ni-phthalocyanine (NiPc) covalent organic frameworks (COFs), namely, NiPc-P, NiPc-2P, and NiPc-3P. Three proposed COFs exhibit semiconducting band gaps ranging from 0.55 to 0.91 eV.

SUBMITTER: Pham HQ 

PROVIDER: S-EPMC9071832 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature