Calculation of the Quasiparticle Energies of Electrons and the Exciton Spectrum in the Region of the Fundamental Absorption Edge in a Perovskite Crystal KMgF3

Syrotyuk, S. V.; Shved, V. M.; Klysko, Yu. V.

doi:10.21272/jnep.10(3).03033

Cited by 2 publications

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“…We found, that only the BS approach provides a good comparison with the data of optical spectroscopic measurements. The results for quasiparticle energies, obtained here for finite systems, show a significant difference compared to those found for crystals [26,27]. If for a crystal, parameter E g , found in the approach of GW, is close to the experimental value, then for molecules, only the energies of quasiparticle excitations, obtained from BS equation, are well compared with the experimental data.…”

Section: Discussionmentioning

confidence: 44%

Excited state properties of polycyclic hydrocarbons based dyes

Klysko¹,

Syrotyuk²

2019

Condens. Matter Phys.

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In this paper we present a comprehensive ab initio study of polycyclic hydrocarbons based dyes. The purpose of the work is to obtain electronic properties of the materials which are supposed to be used in organic electronic devices. The list of materials includes violanthrone (di-benzanthrone) derivatives which are already known as industrial organic dyes. First, we have obtained ground-state properties by performing ab initio eigenvalue calculation within generalized gradient approximation (GGA). Then, Green's function method has been used in order to obtain excited state properties. The exciton eigenvalues, as well as imaginary part of dielectric function (DF) and density of states (DOS), have been evaluated from the Bethe-Salpeter equation (BS). The electronic properties obtained here are in good agreement with available experimental data.

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