Theoretical study of charge transport in nanostructures

Mgr. Shayan EDALATMANESH

Disertační práce

Anotace:

Theoretical calculations and simulations are essential parts of the cutting-edge research in nanoscience. They allow us to understand and predict the behavior of materials, and therefore they are heavily used in the process of designing new low-dimensional materials. In this thesis, new nanostructures have been studied and designed by the means of density functional theory, GW calculations, topological band theory and scanning probe microscopy (experimental measurements and simulations). Utilizing DFT, topological band theory and quantum phase transitions, we designed low-bandgap $\pi$-conjugated polymers made from bridging acene and periacene units, and studied their electronic and atomic structures using STM and nc-AFM. The same combination of methods was later used to design and synthesize a family of topological graphene nanoribbons with open-shell electronic structure and localized magnetic states. Lastly, DFT, nc-AFM, STM and KPFM were employed to provide an in-depth study of a prototypical hybrid perovskite structure (2D Ruddlesden-Popper perovskite), contributing to the field by delivering a detailed characterization of the material at the atomic-scale.

Abstract:

Theoretical calculations and simulations are essential parts of the cutting-edge research in nanoscience. They allow us to understand and predict the behavior of materials, and therefore they are heavily used in the process of designing new low-dimensional materials. In this thesis, new nanostructures have been studied and designed by the means of density functional theory, GW calculations, topological band theory and scanning probe microscopy (experimental measurements and simulations). Utilizing DFT, topological band theory and quantum phase transitions, we designed low-bandgap $\pi$-conjugated polymers made from bridging acene and periacene units, and studied their electronic and atomic structures using STM and nc-AFM. The same combination of methods was later used to design and synthesize a family of topological graphene nanoribbons with open-shell electronic structure and localized magnetic states. Lastly, DFT, nc-AFM, STM and KPFM were employed to provide an in-depth study of a prototypical hybrid perovskite structure (2D Ruddlesden-Popper perovskite), contributing to the field by delivering a detailed characterization of the material at the atomic-scale.

Klíčová slova

Density functional theory, STM, nc-AFM, pi-conjugated polymers, topological band theory

Jazyk práce: čeština

Datum vytvoření / odevzdání či podání práce: 9. 2. 2023

Obhajoba závěrečné práce

• Vedoucí: doc. Ing. Pavel Jelínek, Ph.D.

UNIVERZITA PALACKÉHO V OLOMOUCI

Přírodovědecká fakulta

Doktorský studijní program / obor:
Chemistry / Physical Chemistry