Hybrid functional analysis of planar metal-organic frameworks

The electronic energy band structure and optical properties of the planar metal-organic frameworks, namely M-HAB and M3[HITP] (M = Ni, Cu; HAB = hexaaminobenzene; HITP = hexaiminotriphenylene) were investigated in this work using two hybrid exchange-correlation functionals. The materials studied here contain nickel and copper, 3d electrons of which should be considered as strongly correlated subsystem. These semi-core electrons are treated here by means of the hybrid HSE06 and PBE0 functionals. We have found that Ni-HAB and Cu-HAB are metals, whereas Ni3[HITP]2 and Cu3[HITP]2 are degenerate p-type semiconductors.