Tunable electronic and magnetic properties of planar and corrugated phases of two-dimensional metal–organic frameworks

Abstract

The stability of two-dimensional (2D) metal–organic frameworks (MOFs) and their physical and chemical properties for potential applications are contentious. We herein investigated geometric, electronic and magnetic properties of the planar (p-) and corrugated (c-) phases of nickel ions with hexathiolbenzene (HTB)-based coordination nanosheets (Ni₃HTB). The c-Ni₃HTB is an antiferromagnetic semiconductor with a direct band gap of 0.33 eV, while the p-Ni₃HTB is a ferromagnetic metal. This indicates that the electronic and magnetic properties of c-Ni₃HTB and p-Ni₃HTB depend on their geometric pattern. Furthermore, we applied biaxial strain and molecular adsorption to control their electronic and magnetic properties. In addition, we have proved that the corrugated phase in some kinds of 2D MOFs is common. Our work not only demonstrates that the potential applications of 2D MOFs should be scrupulously explored but also offers a new platform to investigate the physical and chemical properties of 2D MOFs.