Electronic Properties of Transition-metal Phthalocyanines Obtained within a Hybrid Functional and Bethe-Salpeter Approach

Authors S.V. Syrotyuk , Yu.V. Klysko

Semiconductor Electronics Department, Lviv Polytechnic National University, 12, S. Bandera St., Lviv 79013, Ukraine

Е-mail svsnpe@gmail.com
Issue Volume 12, Year 2020, Number 5
Dates Received 21 April 2020; revised manuscript received 15 October 2020; published online 25 October 2020
Citation S.V. Syrotyuk, Yu.V. Klysko, J. Nano- Electron. Phys. 12 No 5, 05018 (2020)
DOI https://doi.org/10.21272/jnep.12(5).05018
PACS Number(s) 61.46. + w, 31.10. + z
Keywords Nanomaterials (4) , Phtalocianines, PBE0 (2) , Green’s function, Optical absorption (3) .

The three-stage calculation of the electronic and optical properties of T-phthalocyanine, where T  {Mn, Fe, Co, Ni, Cu, Zn}, has been performed. On the first stage, the hybrid functional PBE0 of the exchange-correlation energy was employed. The use of the hybrid functional has enabled us to obtain better energy levels of the semi-core 3d electrons of the T-elements. The crystal wave functions, electron densities, potentials and the electronic energy band spectrum formed the basis for the second stage of the calculations. The second stage was made on the basis of Green’s function (GF) approach, namely, on the first order of perturbation theory, called the GW approximation. This approximation clearly takes into account the electron and hole, but only in the static version of their interaction. In the formalism of the GF, we obtained a quasi-particle spectrum of electrons and holes, which agrees very well with the experiment. Therefore, having completed the second stage of the calculations, we have obtained a good basis for performing the third stage, namely for calculating the optical properties of the materials under consideration. The third stage has been done within the Bethe-Salpeter equation (BSE). Within this approach, the electron and hole move, in contrast with PBE0 and GW methods. Optical absorption obtained from the BSE approach illustrates better agreement with measured data for all the materials considered here.

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