Naslov (srp)

Elektronska svojstva perovskitnih nanokristala

Autor

Jocić, Milan, 1992-

Doprinosi

Nešić, Ljubiša, 1966-
Milojević, Nenad, 1981-
Mančev, Ivan, 1960-
Vukmirović, Nenad, 1980-

Opis (srp)

Halide perovskite materials have been investigated in detailexperimentally over the years due to their exceptional optoelectronicproperties. However, many questions remained open which call forappropriate theoretical research. Theoretical investigations weremainly focused on crystalline perovskite materials and were based onthe application of ab initio methods for calculation of electronicstructure of materials. These methods cannot be applied in practice tonanocrystals which contain a large number of atoms and hence thecalculation cannot be performed in reasonable timeframe. Themethods that enable investigation of electronic states in perovskitenanocrystals are developed in this thesis.The first subject of this work is the development of method that usesthe result of ab initio calculation of crystalline material in bulk phaseto construct the symmetry-adapted Hamiltonian. The parameters fromsuch Hamiltonian can be used to construct a Hamiltonian in theenvelope function representation, which can be applied tonanocrystals. Second, the electronic structure of halide perovskitematerials is investigated in detail, taking into account all relevanteffects. This includes the electron exchange and correlation effects, aswell as temperature effects that stem from electron-phononinteraction. The exchange and correlation is included using hybridPBE0 functional modified to meet the Koopmans' condition withinDFT framework. The temperature effects are obtained using modifiedAllen-Heine-Cardona method: transition matrix elements due tophononic perturbation are obtained using density functionalperturbation theory, phonon frequencies are obtained from selfconsistentphonon method that takes anhаrmonic effects into account,while broadening and renormalization of the bands is treatedsimultaneously using self-consistent procedure based on Migdalapproximation. Finally, the temperature dependent electronic states inperovskite nanocrystals are computed for quantum wells, wires anddots of various sizes.

Opis (srp)

Biografija i bibliografija autora: str. [215].Bibliografija: str. 203-214. Datum odbrane: 30.09.2025. Electronic properties of nanostructures

Jezik

srpski

Datum

2025

Licenca

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