DOI:10.5488/CMP.23.33703 arXiv:2009.14693
Title:
Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)2] and Cu[Ni(pdt)2]
Author(s):
S.V. Syrotyuk
(Department of Semiconductor Electronics, Lviv Polytechnic National University, 1 S. Bandera St., 79013, Lviv, Ukraine),
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Yu.V. Klysko
(Department of Semiconductor Electronics, Lviv Polytechnic National University, 1 S. Bandera St., 79013, Lviv, Ukraine)
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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.
Key words: polymers, porous materials, organometallic materials, hybrid functionals, G0W0 approach, Bethe-Salpeter equation
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