Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)2] and Cu[Ni(pdt)2]

Ab initio investigation of the two porous coordination polymers Cu[Cu(pdt)(2)] and Cu[Ni(pdt)(2)] has been performed. The dispersion laws and partial density of states was obtained with the PBEO hybrid functional. The results found here show that the materials under consideration are degenerate p-type semiconductors. Here, the effect of partial self-interaction removing of the strongly correlated 3d electrons of Cu and Ni was examined. In case of Cu-containing materials, the obtained results confirm that the 3d electrons of Cu reveal strong correlations, and, therefore, their electronic properties could be evaluated by means of a hybrid functional of the exchange-correlation energy. We also obtained quasiparticle properties within the Green's function (GOWO) and Bethe-Salpeter approaches. The last one was used in order to examine excitonic properties in the degenerate semiconductors. The imaginary part of the dielectric function was obtained within random-phase approximation as well as the Bethe-Salpeter approach.