Metallic behavior in the graphene analogue Ni 3(HITP) 2 and a strategy to render the material a semiconductor.
The metal organic framework material Ni 3(2,3,6,7,10,11 - hexaiminotriphenylene) 2, (Ni 3(HITP) 2) is composed of layers of extended conjugated planes analogous to graphene. We carried out Density functional theory (DFT) calculations to model the electronic structure of bulk and monolayer Ni 3(HITP) 2. The layered 3D material is metallic, similar to graphene. Our calculations predict that there is appreciable band dispersion not only in-plane, but perpendicular to the stacking planes as well, suggesting that, unlike graphene, the conductivity may be nearly isotropic. In contrast, a 2D monolayer of the material exhibits a band gap, consistent with previously published results.more »
Cited by 1