Calculation of the ionization potential of zinc and graphene phthalocyaninates on the surface of dielectrics

D. Yu. Kuranov ; T. A. Andreeva ; M. E. Bedrina

Vestnik Sankt-Peterburgskogo universiteta. Prikladnaâ matematika, informatika, processy upravleniâ, Tome 18 (2022) no. 1, pp. 52-62

Résumé

A mathematical model is proposed for calculating the ionization potentials of molecules on the surface of dielectrics in order to quantify changes in the electronic characteristics of materials on a substrate. The semiconductor and photoelectronic properties of nanosystems based on phthalocyanine derivatives are determined by the electronic structure of molecules. Based on the zinc phthalocyaninate molecule ZnC$_{32}$N$_8$H$_{16}$, model structures are constructed that increase this molecule by attaching benzene rings ZnC$_{48}$N$_8$H$_{24}$, ZnC$_{64}$N$_8$H$_{32}$ and a model simulating the film structure of Zn$_4$C$_{120}$N$_{32}$ H$_{48}$. Graphene was considered as a nanostructure modeling a fragment of a monomer lm. The ionization potentials of these compounds on the surface of magnesium oxide, sodium chloride and silicon are calculated. In the presence of a substrate, the ionization potentials of all nanostructures decrease, while the values of the surface ionization potentials remain fundamentally dierent in their magnitude for all compounds. The compound ZnC$_{64}$N$_8$H$_{32}$ sprayed onto the surface exhibits the best photoelectronic properties, its surface ionization potential is comparable to graphene.

Détail

Keywords: phthalocyanine zinc, dielectric surface, ionization potential.
Mots-clés : graphene, structure