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 PBE0 hybrid functional. The results found here show that the materials under consideration are degenerate p-type...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2020-09-01
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| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.5488/CMP.23.33703 |
| Summary: | 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 PBE0 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 (G0W0) 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. |
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| ISSN: | 1607-324X 2224-9079 |